GENERAL INFO

Title: 000246653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4S2
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: -1476.11035109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 -0.0044 8.7551 8.7551

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9638 -121.2723 -132.0632 -2.3190 0.0004 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -1476.11041446 Eh
Zero-point correction 0.178584 Eh
Thermal correction to Energy 0.193333 Eh
Thermal correction to Enthalpy 0.194277 Eh
Thermal correction to Gibbs Free Energy 0.134681 Eh
Sum of electronic and zero-point Energies -1475.931831 Eh
Sum of electronic and thermal Energies -1475.917082 Eh
Sum of electronic and thermal Enthalpies -1475.916138 Eh
Sum of electronic and thermal Free Energies -1475.975733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0020 -8.7554 8.7554

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5133 -118.7216 -125.0004 8.5786 -0.0018 -0.0006

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