GENERAL INFO

Title: 000082464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 1 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: -876.895537889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7380 3.3695 -0.9929 3.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1787 -74.5115 -80.8369 -3.9272 5.6475 -1.8392

JOB |

Energies

Energy Value Units
SCF Done: -876.895514647 Eh
Zero-point correction 0.179520 Eh
Thermal correction to Energy 0.190839 Eh
Thermal correction to Enthalpy 0.191783 Eh
Thermal correction to Gibbs Free Energy 0.140751 Eh
Sum of electronic and zero-point Energies -876.715995 Eh
Sum of electronic and thermal Energies -876.704675 Eh
Sum of electronic and thermal Enthalpies -876.703731 Eh
Sum of electronic and thermal Free Energies -876.754763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6152 -3.4390 0.9611 3.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7947 -75.0056 -80.8839 2.2023 -5.0544 -1.5395

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