GENERAL INFO

Title: 000027294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 4 O 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1697.14063081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5211 -9.1957 3.9953 10.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4113 -201.4486 -187.6528 42.5463 -14.4600 21.0892

JOB |

Energies

Energy Value Units
SCF Done: -1697.14058060 Eh
Zero-point correction 0.487724 Eh
Thermal correction to Energy 0.518965 Eh
Thermal correction to Enthalpy 0.519909 Eh
Thermal correction to Gibbs Free Energy 0.421719 Eh
Sum of electronic and zero-point Energies -1696.652856 Eh
Sum of electronic and thermal Energies -1696.621616 Eh
Sum of electronic and thermal Enthalpies -1696.620672 Eh
Sum of electronic and thermal Free Energies -1696.718861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1612 8.6235 3.8992 10.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.8065 -184.8943 -186.9071 39.2551 16.3639 -17.3877

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