GENERAL INFO

Title: 000237075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N2S2
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: -1367.95940898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3893 0.4163 0.4088 0.7014

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6043 -95.7349 -110.4014 0.1781 1.4400 -1.8776

JOB |

Energies

Energy Value Units
SCF Done: -1367.95938524 Eh
Zero-point correction 0.191176 Eh
Thermal correction to Energy 0.205048 Eh
Thermal correction to Enthalpy 0.205992 Eh
Thermal correction to Gibbs Free Energy 0.147887 Eh
Sum of electronic and zero-point Energies -1367.768209 Eh
Sum of electronic and thermal Energies -1367.754337 Eh
Sum of electronic and thermal Enthalpies -1367.753393 Eh
Sum of electronic and thermal Free Energies -1367.811498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -0.2553 0.5322 0.7012

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5641 -96.2036 -110.0385 -0.2990 -1.8018 -2.7777

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