GENERAL INFO

Title: 000105208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1068.94306198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9962 3.9643 -1.6078 5.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1684 -73.2603 -97.7850 10.7723 -3.3606 4.1990

JOB |

Energies

Energy Value Units
SCF Done: -1068.94306412 Eh
Zero-point correction 0.259683 Eh
Thermal correction to Energy 0.276409 Eh
Thermal correction to Enthalpy 0.277353 Eh
Thermal correction to Gibbs Free Energy 0.214742 Eh
Sum of electronic and zero-point Energies -1068.683382 Eh
Sum of electronic and thermal Energies -1068.666655 Eh
Sum of electronic and thermal Enthalpies -1068.665711 Eh
Sum of electronic and thermal Free Energies -1068.728322 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5014 -3.4077 1.5418 5.1234

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7853 -74.3722 -97.7263 -9.8314 2.6095 4.8142

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