GENERAL INFO

Title: 000214801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127759
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: -1066.20728479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3732 -1.3816 -0.6121 1.5566

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6297 -94.7046 -100.8624 -3.3153 -4.4446 -2.1231

JOB |

Energies

Energy Value Units
SCF Done: -1066.20729556 Eh
Zero-point correction 0.201804 Eh
Thermal correction to Energy 0.216949 Eh
Thermal correction to Enthalpy 0.217894 Eh
Thermal correction to Gibbs Free Energy 0.156350 Eh
Sum of electronic and zero-point Energies -1066.005492 Eh
Sum of electronic and thermal Energies -1065.990346 Eh
Sum of electronic and thermal Enthalpies -1065.989402 Eh
Sum of electronic and thermal Free Energies -1066.050946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4457 -1.4150 -0.4704 1.5563

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8958 -94.9999 -100.3302 -3.7085 -4.2723 -2.5247

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