GENERAL INFO

Title: thiencarbazone-methyl_CONF18_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430875
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N4O7S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2217 1.5900 -6.5475 7.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8823 -148.6868 -164.1564 -1.0937 5.5604 -2.0638

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543295 Eh
Zero-point correction 0.278454 Eh
Thermal correction to Energy 0.304040 Eh
Thermal correction to Enthalpy 0.304984 Eh
Thermal correction to Gibbs Free Energy 0.220708 Eh
Sum of electronic and zero-point Energies -2007.766979 Eh
Sum of electronic and thermal Energies -2007.741393 Eh
Sum of electronic and thermal Enthalpies -2007.740449 Eh
Sum of electronic and thermal Free Energies -2007.824725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2217 1.5900 -6.5475 7.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8823 -148.6868 -164.1564 -1.0937 5.5604 -2.0638

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543295 Eh

Energy Value Units
HF -2008.045433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2217 1.5900 -6.5475 7.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8823 -148.6868 -164.1564 -1.0937 5.5604 -2.0638

JOB |

Energies

Energy Value Units
SCF Done: -2008.04543295 Eh

Energy Value Units
HF -2008.045433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2217 1.5900 -6.5475 7.9511

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8823 -148.6868 -164.1564 -1.0937 5.5604 -2.0638

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

JOB |

Energies

Energy Value Units
SCF Done: -2008.19516506 Eh

Energy Value Units
HF -2008.1951651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2727 1.6118 -6.3421 7.8152

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7171 -148.4289 -162.9899 -1.2133 5.2124 -2.1356

Report data Creative Commons License
This HTML file Creative Commons License