GENERAL INFO

Title: 000280933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176230
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2S
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: -951.830344813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6371 2.3669 3.0645 5.3124

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1990 -83.6077 -88.4941 -8.0746 -11.5433 -3.0975

JOB |

Energies

Energy Value Units
SCF Done: -951.830332134 Eh
Zero-point correction 0.181250 Eh
Thermal correction to Energy 0.195265 Eh
Thermal correction to Enthalpy 0.196209 Eh
Thermal correction to Gibbs Free Energy 0.139240 Eh
Sum of electronic and zero-point Energies -951.649082 Eh
Sum of electronic and thermal Energies -951.635068 Eh
Sum of electronic and thermal Enthalpies -951.634123 Eh
Sum of electronic and thermal Free Energies -951.691092 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4426 -1.9894 3.5229 5.3122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1905 -83.2527 -90.3559 -5.5856 11.1905 2.9491

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