GENERAL INFO

Title: 000169970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -1280.60863510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4874 0.4370 -0.4109 1.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0914 -143.1874 -135.2605 5.3200 6.1711 2.0342

JOB |

Energies

Energy Value Units
SCF Done: -1280.60867686 Eh
Zero-point correction 0.361144 Eh
Thermal correction to Energy 0.382914 Eh
Thermal correction to Enthalpy 0.383858 Eh
Thermal correction to Gibbs Free Energy 0.309433 Eh
Sum of electronic and zero-point Energies -1280.247533 Eh
Sum of electronic and thermal Energies -1280.225763 Eh
Sum of electronic and thermal Enthalpies -1280.224818 Eh
Sum of electronic and thermal Free Energies -1280.299244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5049 -0.4615 -0.3091 1.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8767 -143.2986 -134.2625 5.0542 -7.2621 -1.8206

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