GENERAL INFO

Title: 000237939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2S2
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: -1177.69345934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4727 -1.8386 0.0919 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6587 -85.2399 -82.5454 6.6670 -0.7425 0.2862

JOB |

Energies

Energy Value Units
SCF Done: -1177.69349776 Eh
Zero-point correction 0.157722 Eh
Thermal correction to Energy 0.170006 Eh
Thermal correction to Enthalpy 0.170950 Eh
Thermal correction to Gibbs Free Energy 0.118118 Eh
Sum of electronic and zero-point Energies -1177.535776 Eh
Sum of electronic and thermal Energies -1177.523492 Eh
Sum of electronic and thermal Enthalpies -1177.522548 Eh
Sum of electronic and thermal Free Energies -1177.575379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 -0.6875 0.0053 2.3574

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2659 -63.1581 -82.5277 -1.7117 -0.0071 -0.0034

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