GENERAL INFO

Title: 000266151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8N4S
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: -1078.13485057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1456 0.8991 0.1022 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3958 -97.9794 -108.4445 2.5221 0.2137 0.9794

JOB |

Energies

Energy Value Units
SCF Done: -1078.13483350 Eh
Zero-point correction 0.176798 Eh
Thermal correction to Energy 0.190064 Eh
Thermal correction to Enthalpy 0.191008 Eh
Thermal correction to Gibbs Free Energy 0.134646 Eh
Sum of electronic and zero-point Energies -1077.958035 Eh
Sum of electronic and thermal Energies -1077.944770 Eh
Sum of electronic and thermal Enthalpies -1077.943826 Eh
Sum of electronic and thermal Free Energies -1078.000188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1595 0.8711 -0.0040 2.3286

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5591 -98.2956 -108.5347 -2.5250 -0.0447 0.1096

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