GENERAL INFO

Title: Thiofanox_CONF8_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/387790
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H18N2O2S
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: -1012.15137934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 -3.6498 -1.4971 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3586 -94.8037 -94.1536 -5.0815 -9.2198 -1.9803

JOB |

Energies

Energy Value Units
SCF Done: -1012.15137934 Eh
Zero-point correction 0.269780 Eh
Thermal correction to Energy 0.287218 Eh
Thermal correction to Enthalpy 0.288163 Eh
Thermal correction to Gibbs Free Energy 0.223407 Eh
Sum of electronic and zero-point Energies -1011.881600 Eh
Sum of electronic and thermal Energies -1011.864161 Eh
Sum of electronic and thermal Enthalpies -1011.863217 Eh
Sum of electronic and thermal Free Energies -1011.927972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 -3.6498 -1.4971 4.4021

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3587 -94.8037 -94.1536 -5.0815 -9.2198 -1.9803

JOB |

Energies

Energy Value Units
SCF Done: -1012.15137934 Eh

Energy Value Units
HF -1012.1513793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 -3.6498 -1.4971 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3586 -94.8037 -94.1536 -5.0815 -9.2198 -1.9803

JOB |

Energies

Energy Value Units
SCF Done: -1012.15137934 Eh

Energy Value Units
HF -1012.1513793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9534 -3.6498 -1.4971 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3586 -94.8037 -94.1536 -5.0815 -9.2198 -1.9803

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1012.19835185 Eh

Energy Value Units
HF -1012.1983518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0097 -3.5267 -1.4432 4.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3944 -94.5137 -93.8440 -4.9559 -8.9968 -1.9193

Report data Creative Commons License
This HTML file Creative Commons License