GENERAL INFO

Title: 000066470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1063.88573872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0430 -0.8496 1.2263 7.1992

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8459 -80.8788 -102.7739 -4.4491 5.9576 5.7670

JOB |

Energies

Energy Value Units
SCF Done: -1063.88573716 Eh
Zero-point correction 0.171133 Eh
Thermal correction to Energy 0.185218 Eh
Thermal correction to Enthalpy 0.186162 Eh
Thermal correction to Gibbs Free Energy 0.130623 Eh
Sum of electronic and zero-point Energies -1063.714605 Eh
Sum of electronic and thermal Energies -1063.700519 Eh
Sum of electronic and thermal Enthalpies -1063.699575 Eh
Sum of electronic and thermal Free Energies -1063.755114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0497 0.5166 1.3642 7.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4544 -80.1049 -103.4309 -3.5132 -5.9085 -4.7708

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