GENERAL INFO

Title: 000278070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3S
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: -1079.92172330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5783 0.7698 1.1425 5.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6484 -76.7925 -100.9872 8.8510 -7.7586 -3.1613

JOB |

Energies

Energy Value Units
SCF Done: -1079.92172593 Eh
Zero-point correction 0.160179 Eh
Thermal correction to Energy 0.173771 Eh
Thermal correction to Enthalpy 0.174715 Eh
Thermal correction to Gibbs Free Energy 0.120133 Eh
Sum of electronic and zero-point Energies -1079.761547 Eh
Sum of electronic and thermal Energies -1079.747955 Eh
Sum of electronic and thermal Enthalpies -1079.747011 Eh
Sum of electronic and thermal Free Energies -1079.801593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5576 -0.6233 1.3191 5.7459

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8228 -77.1424 -101.6524 9.2728 7.2705 2.2924

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