GENERAL INFO

Title: metribuzin_CONF2_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403108
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C8H14N4OS
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: -1005.87867322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 0.9431 -0.0001 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2143 -94.9427 -90.6846 0.1787 0.0047 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1005.87867322 Eh
Zero-point correction 0.226009 Eh
Thermal correction to Energy 0.241373 Eh
Thermal correction to Enthalpy 0.242317 Eh
Thermal correction to Gibbs Free Energy 0.184100 Eh
Sum of electronic and zero-point Energies -1005.652665 Eh
Sum of electronic and thermal Energies -1005.637300 Eh
Sum of electronic and thermal Enthalpies -1005.636356 Eh
Sum of electronic and thermal Free Energies -1005.694573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 0.9431 -0.0001 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2143 -94.9427 -90.6846 0.1787 0.0047 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1005.87867322 Eh

Energy Value Units
HF -1005.8786732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 0.9431 -0.0001 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2143 -94.9427 -90.6846 0.1787 0.0047 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1005.87867322 Eh

Energy Value Units
HF -1005.8786732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5734 0.9431 -0.0001 1.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2143 -94.9427 -90.6846 0.1787 0.0047 -0.0016

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1005.92738562 Eh

Energy Value Units
HF -1005.9273856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6236 0.9065 -0.0002 1.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7860 -94.4276 -90.4585 0.3073 0.0045 -0.0018

Report data Creative Commons License
This HTML file Creative Commons License