GENERAL INFO

Title: 000256343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N4O2S
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: -1074.94262523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9461 0.2378 -0.0361 4.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4264 -88.7750 -95.4574 31.3348 0.1788 -0.2235

JOB |

Energies

Energy Value Units
SCF Done: -1074.94259511 Eh
Zero-point correction 0.138657 Eh
Thermal correction to Energy 0.151547 Eh
Thermal correction to Enthalpy 0.152491 Eh
Thermal correction to Gibbs Free Energy 0.097953 Eh
Sum of electronic and zero-point Energies -1074.803938 Eh
Sum of electronic and thermal Energies -1074.791048 Eh
Sum of electronic and thermal Enthalpies -1074.790104 Eh
Sum of electronic and thermal Free Energies -1074.844642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9520 0.0454 0.0089 4.9523

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3583 -92.3355 -95.4529 30.2047 -0.0290 0.0016

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