GENERAL INFO

Title: 000088230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 2 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: -1125.99584998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1064 2.1855 1.2324 2.5113

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9454 -114.3218 -117.4509 1.6516 -0.1903 -0.4319

JOB |

Energies

Energy Value Units
SCF Done: -1125.99578574 Eh
Zero-point correction 0.295833 Eh
Thermal correction to Energy 0.312400 Eh
Thermal correction to Enthalpy 0.313344 Eh
Thermal correction to Gibbs Free Energy 0.249040 Eh
Sum of electronic and zero-point Energies -1125.699952 Eh
Sum of electronic and thermal Energies -1125.683386 Eh
Sum of electronic and thermal Enthalpies -1125.682442 Eh
Sum of electronic and thermal Free Energies -1125.746746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2318 -2.4173 0.6406 2.5115

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1326 -113.7080 -116.9943 2.6374 -0.0702 0.8707

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