GENERAL INFO

Title: 000005740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2586
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: -1692.50891010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6135 3.8997 -1.4428 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8144 -168.3879 -189.5131 0.6502 -6.2071 -0.3214

JOB |

Energies

Energy Value Units
SCF Done: -1692.50891911 Eh
Zero-point correction 0.401649 Eh
Thermal correction to Energy 0.430146 Eh
Thermal correction to Enthalpy 0.431090 Eh
Thermal correction to Gibbs Free Energy 0.339206 Eh
Sum of electronic and zero-point Energies -1692.107270 Eh
Sum of electronic and thermal Energies -1692.078773 Eh
Sum of electronic and thermal Enthalpies -1692.077829 Eh
Sum of electronic and thermal Free Energies -1692.169713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9609 3.8537 1.0941 4.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3197 -167.4054 -189.1571 -3.0719 -10.6948 -1.3841

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