GENERAL INFO

Title: 000012875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 S 2
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: -1369.18822901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1524 7.2963 -0.3559 7.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5375 -99.0188 -112.5212 0.0013 -14.5060 -0.7428

JOB |

Energies

Energy Value Units
SCF Done: -1369.18819421 Eh
Zero-point correction 0.212875 Eh
Thermal correction to Energy 0.228832 Eh
Thermal correction to Enthalpy 0.229776 Eh
Thermal correction to Gibbs Free Energy 0.167073 Eh
Sum of electronic and zero-point Energies -1368.975320 Eh
Sum of electronic and thermal Energies -1368.959362 Eh
Sum of electronic and thermal Enthalpies -1368.958418 Eh
Sum of electronic and thermal Free Energies -1369.021122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0064 7.3068 -0.0027 7.3068

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8285 -94.9481 -113.2542 0.0086 -13.3228 -0.0077

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