GENERAL INFO

Title: 000292737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4S
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: -1078.89150450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2755 -1.5762 2.1766 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4638 -86.2432 -92.5079 7.5257 18.1193 -0.6229

JOB |

Energies

Energy Value Units
SCF Done: -1078.89151392 Eh
Zero-point correction 0.149731 Eh
Thermal correction to Energy 0.164531 Eh
Thermal correction to Enthalpy 0.165475 Eh
Thermal correction to Gibbs Free Energy 0.104616 Eh
Sum of electronic and zero-point Energies -1078.741783 Eh
Sum of electronic and thermal Energies -1078.726983 Eh
Sum of electronic and thermal Enthalpies -1078.726039 Eh
Sum of electronic and thermal Free Energies -1078.786898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3192 -1.6188 2.1390 2.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6009 -86.9559 -92.8797 8.0093 17.7723 -0.9159

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