GENERAL INFO

Title: 000103962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 1 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: -1312.70682944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8512 0.9212 -0.0002 1.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5721 -87.6340 -107.5819 8.2848 -0.0007 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1312.70682471 Eh
Zero-point correction 0.174567 Eh
Thermal correction to Energy 0.187455 Eh
Thermal correction to Enthalpy 0.188399 Eh
Thermal correction to Gibbs Free Energy 0.134348 Eh
Sum of electronic and zero-point Energies -1312.532258 Eh
Sum of electronic and thermal Energies -1312.519370 Eh
Sum of electronic and thermal Enthalpies -1312.518426 Eh
Sum of electronic and thermal Free Energies -1312.572477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8385 -0.9330 -0.0002 1.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4300 -87.7611 -107.5817 7.7824 0.0004 -0.0004

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