GENERAL INFO

Title: 000179591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 1 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: -993.452323399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0386 -0.2082 -0.9835 3.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5972 -94.0558 -99.0559 -0.7655 1.5256 4.4138

JOB |

Energies

Energy Value Units
SCF Done: -993.452327834 Eh
Zero-point correction 0.245546 Eh
Thermal correction to Energy 0.259743 Eh
Thermal correction to Enthalpy 0.260687 Eh
Thermal correction to Gibbs Free Energy 0.201561 Eh
Sum of electronic and zero-point Energies -993.206781 Eh
Sum of electronic and thermal Energies -993.192585 Eh
Sum of electronic and thermal Enthalpies -993.191641 Eh
Sum of electronic and thermal Free Energies -993.250767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0483 -0.9734 0.0298 3.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7664 -96.4673 -96.6471 -1.0662 0.0307 5.3699

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