GENERAL INFO

Title: 000145291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 1 O 3 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: -1102.05355764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8707 -6.7006 1.7687 9.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7468 -97.0249 -103.0970 8.3602 -1.7842 -0.5626

JOB |

Energies

Energy Value Units
SCF Done: -1102.05355248 Eh
Zero-point correction 0.176769 Eh
Thermal correction to Energy 0.191653 Eh
Thermal correction to Enthalpy 0.192597 Eh
Thermal correction to Gibbs Free Energy 0.133419 Eh
Sum of electronic and zero-point Energies -1101.876784 Eh
Sum of electronic and thermal Energies -1101.861899 Eh
Sum of electronic and thermal Enthalpies -1101.860955 Eh
Sum of electronic and thermal Free Energies -1101.920134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7008 -7.0705 -0.0083 9.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4049 -99.6007 -103.0305 -8.6741 -0.0212 -0.0109

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