GENERAL INFO

Title: 000084870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 4 S 1
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: -1078.11969917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9397 -0.2146 1.9516

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8959 -95.9693 -108.5156 -0.0002 0.0013 1.3617

JOB |

Energies

Energy Value Units
SCF Done: -1078.11971420 Eh
Zero-point correction 0.176389 Eh
Thermal correction to Energy 0.189712 Eh
Thermal correction to Enthalpy 0.190656 Eh
Thermal correction to Gibbs Free Energy 0.134205 Eh
Sum of electronic and zero-point Energies -1077.943325 Eh
Sum of electronic and thermal Energies -1077.930002 Eh
Sum of electronic and thermal Enthalpies -1077.929058 Eh
Sum of electronic and thermal Free Energies -1077.985509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.9517 0.0004 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8971 -96.2404 -108.6620 -0.0002 0.0010 0.0054

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