GENERAL INFO

Title: 000260260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2OS
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: -1318.68261471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 -5.2441 -0.8832 5.3180

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2297 -151.9746 -138.5346 -23.6453 1.9302 3.4455

JOB |

Energies

Energy Value Units
SCF Done: -1318.68262053 Eh
Zero-point correction 0.368587 Eh
Thermal correction to Energy 0.390561 Eh
Thermal correction to Enthalpy 0.391505 Eh
Thermal correction to Gibbs Free Energy 0.314830 Eh
Sum of electronic and zero-point Energies -1318.314033 Eh
Sum of electronic and thermal Energies -1318.292060 Eh
Sum of electronic and thermal Enthalpies -1318.291116 Eh
Sum of electronic and thermal Free Energies -1318.367791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0994 -4.8197 -2.2451 5.3179

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7759 -151.2051 -137.6162 -22.7568 -4.1137 0.4455

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