GENERAL INFO

Title: 000021008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -1251.42390970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2316 -3.5429 0.9564 3.8709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0906 -86.3147 -91.1143 4.0006 -0.6440 -1.4759

JOB |

Energies

Energy Value Units
SCF Done: -1251.42391540 Eh
Zero-point correction 0.127203 Eh
Thermal correction to Energy 0.139092 Eh
Thermal correction to Enthalpy 0.140036 Eh
Thermal correction to Gibbs Free Energy 0.086659 Eh
Sum of electronic and zero-point Energies -1251.296713 Eh
Sum of electronic and thermal Energies -1251.284823 Eh
Sum of electronic and thermal Enthalpies -1251.283879 Eh
Sum of electronic and thermal Free Energies -1251.337257 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9804 3.7445 0.0209 3.8708

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4807 -83.1682 -91.5209 2.7640 0.0403 0.0696

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