GENERAL INFO

Title: 000005387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 4 O 2 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: -1503.19702519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0330 4.8687 -2.5866 5.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5956 -151.3581 -160.8081 -5.7054 4.7548 3.9598

JOB |

Energies

Energy Value Units
SCF Done: -1503.19698975 Eh
Zero-point correction 0.381940 Eh
Thermal correction to Energy 0.406022 Eh
Thermal correction to Enthalpy 0.406966 Eh
Thermal correction to Gibbs Free Energy 0.326675 Eh
Sum of electronic and zero-point Energies -1502.815050 Eh
Sum of electronic and thermal Energies -1502.790967 Eh
Sum of electronic and thermal Enthalpies -1502.790023 Eh
Sum of electronic and thermal Free Energies -1502.870315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5372 4.4047 -3.2727 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1486 -147.3133 -162.6636 -2.9738 5.4938 1.3001

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