GENERAL INFO

Title: 000208261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 3 S 1
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: -1104.33570712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3894 -0.1908 -3.2528 4.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8645 -111.0059 -106.8846 7.5121 -1.9177 -9.1436

JOB |

Energies

Energy Value Units
SCF Done: -1104.33566027 Eh
Zero-point correction 0.221666 Eh
Thermal correction to Energy 0.237480 Eh
Thermal correction to Enthalpy 0.238425 Eh
Thermal correction to Gibbs Free Energy 0.178097 Eh
Sum of electronic and zero-point Energies -1104.113994 Eh
Sum of electronic and thermal Energies -1104.098180 Eh
Sum of electronic and thermal Enthalpies -1104.097236 Eh
Sum of electronic and thermal Free Energies -1104.157563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3728 -0.4429 3.2453 4.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6323 -112.2966 -105.1336 -6.8899 -3.3519 8.2226

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