GENERAL INFO

Title: 000170351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1252.54956503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9797 -2.7277 2.3568 3.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5622 -86.3372 -93.2424 -5.6279 2.3078 1.4902

JOB |

Energies

Energy Value Units
SCF Done: -1252.54957297 Eh
Zero-point correction 0.150415 Eh
Thermal correction to Energy 0.161688 Eh
Thermal correction to Enthalpy 0.162633 Eh
Thermal correction to Gibbs Free Energy 0.110847 Eh
Sum of electronic and zero-point Energies -1252.399158 Eh
Sum of electronic and thermal Energies -1252.387885 Eh
Sum of electronic and thermal Enthalpies -1252.386940 Eh
Sum of electronic and thermal Free Energies -1252.438726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6344 3.1139 -1.9626 3.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0040 -85.7548 -93.1785 6.3757 -1.6420 2.6286

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