GENERAL INFO

Title: 000056939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 N 2 O 2 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: -1513.96301129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6125 -0.1105 0.1550 4.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3253 -153.7702 -171.7807 -23.0899 6.1573 -1.3882

JOB |

Energies

Energy Value Units
SCF Done: -1513.96301184 Eh
Zero-point correction 0.501885 Eh
Thermal correction to Energy 0.528527 Eh
Thermal correction to Enthalpy 0.529471 Eh
Thermal correction to Gibbs Free Energy 0.447098 Eh
Sum of electronic and zero-point Energies -1513.461127 Eh
Sum of electronic and thermal Energies -1513.434485 Eh
Sum of electronic and thermal Enthalpies -1513.433541 Eh
Sum of electronic and thermal Free Energies -1513.515914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6112 0.1080 -0.1872 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1952 -153.7670 -171.8436 22.9789 -6.2305 -1.3502

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