GENERAL INFO

Title: 000006792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 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: -1099.75302969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3690 1.1087 1.2194 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9124 -70.8453 -98.8527 7.5115 -8.0268 -3.3029

JOB |

Energies

Energy Value Units
SCF Done: -1099.75303335 Eh
Zero-point correction 0.146209 Eh
Thermal correction to Energy 0.159806 Eh
Thermal correction to Enthalpy 0.160750 Eh
Thermal correction to Gibbs Free Energy 0.105946 Eh
Sum of electronic and zero-point Energies -1099.606825 Eh
Sum of electronic and thermal Energies -1099.593227 Eh
Sum of electronic and thermal Enthalpies -1099.592283 Eh
Sum of electronic and thermal Free Energies -1099.647087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3582 -1.0324 1.3043 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8394 -71.2105 -99.4924 8.6542 7.8552 2.4713

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