GENERAL INFO

Title: 000191083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 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: -1696.10954048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7235 5.1527 -0.2393 10.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1682 -186.5757 -185.7245 15.9474 -0.6814 -3.4848

JOB |

Energies

Energy Value Units
SCF Done: -1696.10937971 Eh
Zero-point correction 0.464891 Eh
Thermal correction to Energy 0.496257 Eh
Thermal correction to Enthalpy 0.497201 Eh
Thermal correction to Gibbs Free Energy 0.398547 Eh
Sum of electronic and zero-point Energies -1695.644488 Eh
Sum of electronic and thermal Energies -1695.613123 Eh
Sum of electronic and thermal Enthalpies -1695.612179 Eh
Sum of electronic and thermal Free Energies -1695.710832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0604 2.8673 5.4330 10.1345

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8510 -190.4519 -186.9489 -5.0932 -12.9134 -5.0198

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