GENERAL INFO

Title: 000263793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6N4S
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: -1076.79300435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6839 0.5381 3.9410 6.1449

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6839 -113.3665 -114.2068 0.7287 7.3321 -0.5250

JOB |

Energies

Energy Value Units
SCF Done: -1076.79302174 Eh
Zero-point correction 0.145093 Eh
Thermal correction to Energy 0.161610 Eh
Thermal correction to Enthalpy 0.162554 Eh
Thermal correction to Gibbs Free Energy 0.100695 Eh
Sum of electronic and zero-point Energies -1076.647929 Eh
Sum of electronic and thermal Energies -1076.631412 Eh
Sum of electronic and thermal Enthalpies -1076.630468 Eh
Sum of electronic and thermal Free Energies -1076.692327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7873 0.0310 -3.8527 6.1451

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2868 -113.3350 -115.3315 0.0665 5.8946 -0.8914

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