GENERAL INFO

Title: 000279544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2S
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: -1067.21119915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0605 -1.1059 -0.1789 4.2122

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2399 -121.3500 -102.9471 -29.3812 -9.7561 -6.0659

JOB |

Energies

Energy Value Units
SCF Done: -1067.21119745 Eh
Zero-point correction 0.222823 Eh
Thermal correction to Energy 0.238343 Eh
Thermal correction to Enthalpy 0.239287 Eh
Thermal correction to Gibbs Free Energy 0.178175 Eh
Sum of electronic and zero-point Energies -1066.988374 Eh
Sum of electronic and thermal Energies -1066.972855 Eh
Sum of electronic and thermal Enthalpies -1066.971911 Eh
Sum of electronic and thermal Free Energies -1067.033022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0819 0.8772 -0.5589 4.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7337 -119.4062 -101.0592 30.2657 -0.3685 2.9897

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