GENERAL INFO

Title: 000081621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -951.951928172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1736 -0.4846 0.6788 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0354 -80.8525 -85.2476 -7.8885 1.9887 -1.3169

JOB |

Energies

Energy Value Units
SCF Done: -951.951935227 Eh
Zero-point correction 0.183975 Eh
Thermal correction to Energy 0.197133 Eh
Thermal correction to Enthalpy 0.198077 Eh
Thermal correction to Gibbs Free Energy 0.143298 Eh
Sum of electronic and zero-point Energies -951.767960 Eh
Sum of electronic and thermal Energies -951.754802 Eh
Sum of electronic and thermal Enthalpies -951.753858 Eh
Sum of electronic and thermal Free Energies -951.808637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2032 -0.5111 -0.0524 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2427 -80.9264 -85.4147 -9.0886 -0.6662 1.2243

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