GENERAL INFO

Title: 000229982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4O2S
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: -1038.22426724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2047 -5.7918 0.0068 7.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2782 -88.5105 -89.1201 1.8239 0.0000 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1038.22426226 Eh
Zero-point correction 0.156755 Eh
Thermal correction to Energy 0.169598 Eh
Thermal correction to Enthalpy 0.170543 Eh
Thermal correction to Gibbs Free Energy 0.116684 Eh
Sum of electronic and zero-point Energies -1038.067508 Eh
Sum of electronic and thermal Energies -1038.054664 Eh
Sum of electronic and thermal Enthalpies -1038.053720 Eh
Sum of electronic and thermal Free Energies -1038.107579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3932 -5.6502 -0.0041 7.1572

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0364 -89.1950 -89.1201 0.1262 0.0023 -0.0018

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