GENERAL INFO

Title: 000266025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4S
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: -1117.07908817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8518 1.4429 1.0976 5.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0105 -84.9244 -97.8742 9.0638 -4.8604 1.2924

JOB |

Energies

Energy Value Units
SCF Done: -1117.07909441 Eh
Zero-point correction 0.157502 Eh
Thermal correction to Energy 0.172103 Eh
Thermal correction to Enthalpy 0.173047 Eh
Thermal correction to Gibbs Free Energy 0.113268 Eh
Sum of electronic and zero-point Energies -1116.921592 Eh
Sum of electronic and thermal Energies -1116.906992 Eh
Sum of electronic and thermal Enthalpies -1116.906047 Eh
Sum of electronic and thermal Free Energies -1116.965826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7889 -1.5965 -1.1603 5.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6457 -85.7093 -97.6720 -10.3636 4.5934 1.3753

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