GENERAL INFO

Title: 000279995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NO2S
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: -1066.18363450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8861 -3.0014 0.0055 6.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9431 -105.5874 -96.7313 1.6489 -1.9918 0.2552

JOB |

Energies

Energy Value Units
SCF Done: -1066.18369972 Eh
Zero-point correction 0.200612 Eh
Thermal correction to Energy 0.215743 Eh
Thermal correction to Enthalpy 0.216688 Eh
Thermal correction to Gibbs Free Energy 0.157071 Eh
Sum of electronic and zero-point Energies -1065.983088 Eh
Sum of electronic and thermal Energies -1065.967956 Eh
Sum of electronic and thermal Enthalpies -1065.967012 Eh
Sum of electronic and thermal Free Energies -1066.026629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0954 -2.5499 0.0158 6.6073

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6727 -104.7553 -96.7518 0.5104 -2.0108 0.0373

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