GENERAL INFO

Title: 000095251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 4 S 1
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: -1077.73904418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3751 -6.3566 1.0655 7.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0461 -87.2010 -86.3569 13.3049 -0.8126 -1.1098

JOB |

Energies

Energy Value Units
SCF Done: -1077.73899509 Eh
Zero-point correction 0.129540 Eh
Thermal correction to Energy 0.142347 Eh
Thermal correction to Enthalpy 0.143291 Eh
Thermal correction to Gibbs Free Energy 0.089049 Eh
Sum of electronic and zero-point Energies -1077.609455 Eh
Sum of electronic and thermal Energies -1077.596648 Eh
Sum of electronic and thermal Enthalpies -1077.595704 Eh
Sum of electronic and thermal Free Energies -1077.649946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0490 -6.0444 0.0010 7.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1319 -89.7271 -86.6190 -13.5894 0.0297 -0.0104

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