GENERAL INFO

Title: 000029898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -837.577585630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3429 0.8951 0.0153 0.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7622 -62.4137 -74.2489 0.2682 0.1754 0.8286

JOB |

Energies

Energy Value Units
SCF Done: -837.577558103 Eh
Zero-point correction 0.153953 Eh
Thermal correction to Energy 0.163751 Eh
Thermal correction to Enthalpy 0.164695 Eh
Thermal correction to Gibbs Free Energy 0.118673 Eh
Sum of electronic and zero-point Energies -837.423605 Eh
Sum of electronic and thermal Energies -837.413807 Eh
Sum of electronic and thermal Enthalpies -837.412863 Eh
Sum of electronic and thermal Free Energies -837.458886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2825 0.9158 0.0142 0.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5860 -62.5591 -74.2515 0.5186 0.2254 0.7945

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