GENERAL INFO

Title: 000021034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1416.97993772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7226 2.6417 1.1977 2.9892

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7999 -132.9864 -156.0311 2.8559 -1.4931 -2.6099

JOB |

Energies

Energy Value Units
SCF Done: -1416.97986042 Eh
Zero-point correction 0.475250 Eh
Thermal correction to Energy 0.501850 Eh
Thermal correction to Enthalpy 0.502794 Eh
Thermal correction to Gibbs Free Energy 0.412858 Eh
Sum of electronic and zero-point Energies -1416.504610 Eh
Sum of electronic and thermal Energies -1416.478011 Eh
Sum of electronic and thermal Enthalpies -1416.477066 Eh
Sum of electronic and thermal Free Energies -1416.567003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0139 3.4976 -0.5982 3.6904

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1011 -131.0965 -156.6430 -5.0952 0.7608 0.9199

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