GENERAL INFO

Title: 000057351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1435.24278266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1572 -3.9743 0.9801 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2296 -180.2325 -164.0752 -6.5677 -5.7613 2.5889

JOB |

Energies

Energy Value Units
SCF Done: -1435.24255357 Eh
Zero-point correction 0.431130 Eh
Thermal correction to Energy 0.454338 Eh
Thermal correction to Enthalpy 0.455282 Eh
Thermal correction to Gibbs Free Energy 0.377018 Eh
Sum of electronic and zero-point Energies -1434.811424 Eh
Sum of electronic and thermal Energies -1434.788215 Eh
Sum of electronic and thermal Enthalpies -1434.787271 Eh
Sum of electronic and thermal Free Energies -1434.865536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5605 -4.3538 -1.1011 5.1695

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1396 -181.5586 -164.1953 2.6844 -5.9517 -2.3714

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