GENERAL INFO

Title: 000087144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 N 1 O 5 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: -1212.88343715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8913 -0.7588 1.2757 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8576 -90.9129 -108.6277 -2.0062 -8.3814 -5.7576

JOB |

Energies

Energy Value Units
SCF Done: -1212.88343900 Eh
Zero-point correction 0.155766 Eh
Thermal correction to Energy 0.171012 Eh
Thermal correction to Enthalpy 0.171956 Eh
Thermal correction to Gibbs Free Energy 0.112389 Eh
Sum of electronic and zero-point Energies -1212.727673 Eh
Sum of electronic and thermal Energies -1212.712427 Eh
Sum of electronic and thermal Enthalpies -1212.711483 Eh
Sum of electronic and thermal Free Energies -1212.771050 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9171 -0.7703 1.2501 1.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0256 -90.7537 -109.1575 -1.8415 -8.5271 -5.5372

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