GENERAL INFO

Title: 000123593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 N 1 O 2 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: -910.357198807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2658 0.5803 0.1760 4.3087

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9176 -72.7598 -77.0612 -5.5498 -0.5206 0.1181

JOB |

Energies

Energy Value Units
SCF Done: -910.357198078 Eh
Zero-point correction 0.113239 Eh
Thermal correction to Energy 0.122605 Eh
Thermal correction to Enthalpy 0.123549 Eh
Thermal correction to Gibbs Free Energy 0.076478 Eh
Sum of electronic and zero-point Energies -910.243959 Eh
Sum of electronic and thermal Energies -910.234593 Eh
Sum of electronic and thermal Enthalpies -910.233649 Eh
Sum of electronic and thermal Free Energies -910.280720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2868 0.4335 0.0109 4.3086

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5163 -72.3211 -77.0547 -4.7234 0.0751 -0.0078

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