GENERAL INFO

Title: 000210992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135053
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: -1067.35519383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2722 -1.4831 0.2266 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9673 -91.3992 -103.6281 -13.1773 -2.7081 5.2107

JOB |

Energies

Energy Value Units
SCF Done: -1067.35520124 Eh
Zero-point correction 0.223151 Eh
Thermal correction to Energy 0.239239 Eh
Thermal correction to Enthalpy 0.240183 Eh
Thermal correction to Gibbs Free Energy 0.178563 Eh
Sum of electronic and zero-point Energies -1067.132051 Eh
Sum of electronic and thermal Energies -1067.115963 Eh
Sum of electronic and thermal Enthalpies -1067.115018 Eh
Sum of electronic and thermal Free Energies -1067.176639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3217 1.3267 0.4061 3.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1259 -89.2003 -105.3168 -13.2957 -1.5469 -1.3591

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