GENERAL INFO

Title: 000236571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2OS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -894.132083606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3701 -0.0009 -1.7346 3.7903

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3106 -78.0577 -75.8494 -8.8949 -6.5929 -3.8850

JOB |

Energies

Energy Value Units
SCF Done: -894.132104180 Eh
Zero-point correction 0.190579 Eh
Thermal correction to Energy 0.204208 Eh
Thermal correction to Enthalpy 0.205153 Eh
Thermal correction to Gibbs Free Energy 0.147595 Eh
Sum of electronic and zero-point Energies -893.941525 Eh
Sum of electronic and thermal Energies -893.927896 Eh
Sum of electronic and thermal Enthalpies -893.926952 Eh
Sum of electronic and thermal Free Energies -893.984509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4555 0.3784 1.5105 3.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2708 -79.8945 -73.9829 9.8876 3.6316 -2.9627

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