GENERAL INFO

Title: 000216100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22N2O2S
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: -1317.67677594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8087 0.2230 0.2068 2.8251

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7354 -135.5912 -134.1135 5.0204 -5.6272 5.8921

JOB |

Energies

Energy Value Units
SCF Done: -1317.67668373 Eh
Zero-point correction 0.355998 Eh
Thermal correction to Energy 0.379282 Eh
Thermal correction to Enthalpy 0.380226 Eh
Thermal correction to Gibbs Free Energy 0.299695 Eh
Sum of electronic and zero-point Energies -1317.320685 Eh
Sum of electronic and thermal Energies -1317.297402 Eh
Sum of electronic and thermal Enthalpies -1317.296457 Eh
Sum of electronic and thermal Free Energies -1317.376988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7868 0.2891 0.3580 2.8245

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0577 -137.2418 -132.3564 5.6952 -5.2456 5.4892

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