GENERAL INFO

Title: 000266332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H5N3O2S
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: -981.653967222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9163 0.6682 0.0050 4.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2654 -83.4624 -83.8392 9.3747 -0.0190 0.0106

JOB |

Energies

Energy Value Units
SCF Done: -981.653961886 Eh
Zero-point correction 0.116536 Eh
Thermal correction to Energy 0.127541 Eh
Thermal correction to Enthalpy 0.128486 Eh
Thermal correction to Gibbs Free Energy 0.078054 Eh
Sum of electronic and zero-point Energies -981.537426 Eh
Sum of electronic and thermal Energies -981.526421 Eh
Sum of electronic and thermal Enthalpies -981.525476 Eh
Sum of electronic and thermal Free Energies -981.575908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9441 -0.4174 -0.0018 4.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7308 -84.3476 -83.8391 -9.2659 0.0082 0.0026

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