GENERAL INFO

Title: 000218099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2O2S
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: -1550.81206466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6411 -0.8334 0.1867 1.8500

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6397 -167.7642 -165.1342 -10.5045 14.8544 -3.2204

JOB |

Energies

Energy Value Units
SCF Done: -1550.81204860 Eh
Zero-point correction 0.485347 Eh
Thermal correction to Energy 0.512598 Eh
Thermal correction to Enthalpy 0.513542 Eh
Thermal correction to Gibbs Free Energy 0.422743 Eh
Sum of electronic and zero-point Energies -1550.326702 Eh
Sum of electronic and thermal Energies -1550.299450 Eh
Sum of electronic and thermal Enthalpies -1550.298506 Eh
Sum of electronic and thermal Free Energies -1550.389306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5760 -0.9685 0.0116 1.8498

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.1162 -164.5992 -166.4289 -10.5129 11.6480 -4.5716

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