GENERAL INFO

Title: 000240907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O3S
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: -1003.94851677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6130 -1.0309 -0.0917 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4233 -88.3344 -82.7347 -6.0633 -0.7000 0.6658

JOB |

Energies

Energy Value Units
SCF Done: -1003.94852151 Eh
Zero-point correction 0.147415 Eh
Thermal correction to Energy 0.160871 Eh
Thermal correction to Enthalpy 0.161815 Eh
Thermal correction to Gibbs Free Energy 0.106205 Eh
Sum of electronic and zero-point Energies -1003.801106 Eh
Sum of electronic and thermal Energies -1003.787651 Eh
Sum of electronic and thermal Enthalpies -1003.786706 Eh
Sum of electronic and thermal Free Energies -1003.842316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4265 1.5421 0.0061 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0597 -85.4816 -82.7308 9.7715 0.0199 -0.0248

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