GENERAL INFO

Title: 000108767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 N 1 O 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1028.53209682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9891 2.5016 0.8549 3.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9127 -62.6559 -97.1571 2.8684 3.3477 -0.7950

JOB |

Energies

Energy Value Units
SCF Done: -1028.53212007 Eh
Zero-point correction 0.210019 Eh
Thermal correction to Energy 0.224184 Eh
Thermal correction to Enthalpy 0.225129 Eh
Thermal correction to Gibbs Free Energy 0.166019 Eh
Sum of electronic and zero-point Energies -1028.322101 Eh
Sum of electronic and thermal Energies -1028.307936 Eh
Sum of electronic and thermal Enthalpies -1028.306991 Eh
Sum of electronic and thermal Free Energies -1028.366101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1799 1.3994 0.7279 2.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9003 -62.4469 -97.1503 3.8499 3.9008 0.1993

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