GENERAL INFO

Title: 000140182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 S 1
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: -914.711183803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2494 -1.7623 -2.4617 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7811 -79.2212 -92.2258 -7.1326 -12.7937 -2.2251

JOB |

Energies

Energy Value Units
SCF Done: -914.711208198 Eh
Zero-point correction 0.173634 Eh
Thermal correction to Energy 0.184605 Eh
Thermal correction to Enthalpy 0.185549 Eh
Thermal correction to Gibbs Free Energy 0.134375 Eh
Sum of electronic and zero-point Energies -914.537575 Eh
Sum of electronic and thermal Energies -914.526604 Eh
Sum of electronic and thermal Enthalpies -914.525659 Eh
Sum of electronic and thermal Free Energies -914.576834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8292 -1.3492 1.8003 4.4412

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2822 -76.7292 -88.5782 4.1376 -10.2203 0.5643

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