GENERAL INFO

Title: 000218445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O3S
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: -1468.97096204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7428 -1.9734 1.4651 2.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7875 -145.9602 -156.5992 9.7486 9.7771 12.5541

JOB |

Energies

Energy Value Units
SCF Done: -1468.97099574 Eh
Zero-point correction 0.374725 Eh
Thermal correction to Energy 0.398988 Eh
Thermal correction to Enthalpy 0.399932 Eh
Thermal correction to Gibbs Free Energy 0.318695 Eh
Sum of electronic and zero-point Energies -1468.596271 Eh
Sum of electronic and thermal Energies -1468.572008 Eh
Sum of electronic and thermal Enthalpies -1468.571064 Eh
Sum of electronic and thermal Free Energies -1468.652301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6882 1.7701 1.7286 2.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4423 -142.2061 -159.9885 10.9090 -8.1851 -10.8191

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