GENERAL INFO

Title: 000214800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127761
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: -1066.20565320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7060 -0.4590 0.8995 1.9825

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4934 -90.7778 -102.5206 -0.2111 -3.9649 2.3677

JOB |

Energies

Energy Value Units
SCF Done: -1066.20563727 Eh
Zero-point correction 0.202045 Eh
Thermal correction to Energy 0.216981 Eh
Thermal correction to Enthalpy 0.217925 Eh
Thermal correction to Gibbs Free Energy 0.158088 Eh
Sum of electronic and zero-point Energies -1066.003593 Eh
Sum of electronic and thermal Energies -1065.988656 Eh
Sum of electronic and thermal Enthalpies -1065.987712 Eh
Sum of electronic and thermal Free Energies -1066.047549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7581 -0.1082 0.9112 1.9832

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4383 -90.5544 -102.7527 -0.0739 4.5705 0.5438

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