GENERAL INFO

Title: 000250715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155640
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: -1038.18811328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8840 6.6242 2.0863 7.5199

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7550 -74.8267 -92.9037 -5.8750 -6.9851 3.5406

JOB |

Energies

Energy Value Units
SCF Done: -1038.18811093 Eh
Zero-point correction 0.155093 Eh
Thermal correction to Energy 0.169479 Eh
Thermal correction to Enthalpy 0.170423 Eh
Thermal correction to Gibbs Free Energy 0.113304 Eh
Sum of electronic and zero-point Energies -1038.033018 Eh
Sum of electronic and thermal Energies -1038.018632 Eh
Sum of electronic and thermal Enthalpies -1038.017688 Eh
Sum of electronic and thermal Free Energies -1038.074807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6871 6.6552 -2.2446 7.5200

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1010 -75.3008 -94.1015 5.6693 -7.8012 -2.5239

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