GENERAL INFO

Title: 000211021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O5S
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: -1230.18071782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7739 7.0174 -1.0092 8.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1649 -115.1420 -102.1938 23.6792 -0.3062 -1.7200

JOB |

Energies

Energy Value Units
SCF Done: -1230.18065569 Eh
Zero-point correction 0.165120 Eh
Thermal correction to Energy 0.180855 Eh
Thermal correction to Enthalpy 0.181799 Eh
Thermal correction to Gibbs Free Energy 0.119633 Eh
Sum of electronic and zero-point Energies -1230.015536 Eh
Sum of electronic and thermal Energies -1229.999801 Eh
Sum of electronic and thermal Enthalpies -1229.998857 Eh
Sum of electronic and thermal Free Energies -1230.061023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0791 -6.8741 0.0309 8.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7448 -115.2593 -102.4736 -23.8091 0.2768 -0.0317

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