GENERAL INFO

Title: 000270713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172555
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: -1038.11056986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6104 -3.5407 0.0009 4.3990

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0568 -103.4757 -86.7010 3.5921 0.0007 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1038.11057110 Eh
Zero-point correction 0.153126 Eh
Thermal correction to Energy 0.166837 Eh
Thermal correction to Enthalpy 0.167781 Eh
Thermal correction to Gibbs Free Energy 0.111049 Eh
Sum of electronic and zero-point Energies -1037.957445 Eh
Sum of electronic and thermal Energies -1037.943734 Eh
Sum of electronic and thermal Enthalpies -1037.942790 Eh
Sum of electronic and thermal Free Energies -1037.999523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5106 3.6124 0.0009 4.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1866 -102.8554 -86.7012 4.4303 -0.0028 -0.0008

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