GENERAL INFO

Title: 000149249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84235
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1613.85381096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0741 -0.9225 1.0536 1.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-256.4704 -145.0939 -155.8542 -10.3839 -6.1569 18.4921

JOB |

Energies

Energy Value Units
SCF Done: -1613.85376661 Eh
Zero-point correction 0.342603 Eh
Thermal correction to Energy 0.368517 Eh
Thermal correction to Enthalpy 0.369461 Eh
Thermal correction to Gibbs Free Energy 0.283516 Eh
Sum of electronic and zero-point Energies -1613.511164 Eh
Sum of electronic and thermal Energies -1613.485250 Eh
Sum of electronic and thermal Enthalpies -1613.484306 Eh
Sum of electronic and thermal Free Energies -1613.570250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9879 0.3088 1.4293 1.7647

Quadrupole moment

XX YY ZZ XY XZ YZ
-251.1716 -135.6789 -169.8291 -25.5651 -3.1121 -3.5122

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