GENERAL INFO

Title: 000271405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O2S
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: -1076.06903564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1719 4.0841 1.6078 7.5735

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3983 -98.7201 -92.7115 21.4907 11.2110 -3.9538

JOB |

Energies

Energy Value Units
SCF Done: -1076.06905945 Eh
Zero-point correction 0.158867 Eh
Thermal correction to Energy 0.173785 Eh
Thermal correction to Enthalpy 0.174729 Eh
Thermal correction to Gibbs Free Energy 0.115726 Eh
Sum of electronic and zero-point Energies -1075.910193 Eh
Sum of electronic and thermal Energies -1075.895275 Eh
Sum of electronic and thermal Enthalpies -1075.894331 Eh
Sum of electronic and thermal Free Energies -1075.953334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0314 -4.5779 -0.1291 7.5731

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4607 -98.1012 -90.7194 23.5608 -1.5065 -0.4022

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