GENERAL INFO

Title: 000100047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4 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: -1325.09517921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5068 1.3023 -1.0560 2.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9904 -90.1129 -98.7974 -1.3584 2.6205 -1.5929

JOB |

Energies

Energy Value Units
SCF Done: -1325.09513940 Eh
Zero-point correction 0.176446 Eh
Thermal correction to Energy 0.190495 Eh
Thermal correction to Enthalpy 0.191440 Eh
Thermal correction to Gibbs Free Energy 0.133112 Eh
Sum of electronic and zero-point Energies -1324.918694 Eh
Sum of electronic and thermal Energies -1324.904644 Eh
Sum of electronic and thermal Enthalpies -1324.903700 Eh
Sum of electronic and thermal Free Energies -1324.962027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5801 1.0187 -1.2441 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1133 -90.9024 -98.5198 -0.8282 2.5663 -2.5668

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