GENERAL INFO

Title: 000295225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S
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: -1144.53622045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0651 -1.8224 3.5851 4.1603

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2199 -106.9055 -125.4253 -5.5712 4.8165 7.8819

JOB |

Energies

Energy Value Units
SCF Done: -1144.53624760 Eh
Zero-point correction 0.254870 Eh
Thermal correction to Energy 0.272920 Eh
Thermal correction to Enthalpy 0.273864 Eh
Thermal correction to Gibbs Free Energy 0.207421 Eh
Sum of electronic and zero-point Energies -1144.281377 Eh
Sum of electronic and thermal Energies -1144.263328 Eh
Sum of electronic and thermal Enthalpies -1144.262384 Eh
Sum of electronic and thermal Free Energies -1144.328827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0785 1.8342 -3.5749 4.1602

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0732 -107.1896 -124.7694 5.0084 -4.9320 7.8565

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