GENERAL INFO

Title: 000149297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 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: -1692.37015927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5982 -1.2799 -7.3216 8.2578

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.8919 -153.6440 -180.1865 36.9282 44.0704 4.0996

JOB |

Energies

Energy Value Units
SCF Done: -1692.37015546 Eh
Zero-point correction 0.398550 Eh
Thermal correction to Energy 0.427806 Eh
Thermal correction to Enthalpy 0.428751 Eh
Thermal correction to Gibbs Free Energy 0.335889 Eh
Sum of electronic and zero-point Energies -1691.971605 Eh
Sum of electronic and thermal Energies -1691.942349 Eh
Sum of electronic and thermal Enthalpies -1691.941405 Eh
Sum of electronic and thermal Free Energies -1692.034266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8060 -2.5956 6.8539 8.2583

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.9516 -133.2571 -186.5892 -25.5770 32.0823 -1.1879

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