GENERAL INFO

Title: 000042383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 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: -1268.64052714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2081 0.3187 -0.0551 3.2243

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6599 -96.8261 -88.3838 -5.6596 0.7013 -1.3148

JOB |

Energies

Energy Value Units
SCF Done: -1268.64050955 Eh
Zero-point correction 0.138820 Eh
Thermal correction to Energy 0.150960 Eh
Thermal correction to Enthalpy 0.151904 Eh
Thermal correction to Gibbs Free Energy 0.099010 Eh
Sum of electronic and zero-point Energies -1268.501689 Eh
Sum of electronic and thermal Energies -1268.489550 Eh
Sum of electronic and thermal Enthalpies -1268.488606 Eh
Sum of electronic and thermal Free Energies -1268.541499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1515 0.6747 0.1030 3.2245

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5285 -89.1542 -93.9482 -10.2591 -3.0597 -3.9463

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