GENERAL INFO

Title: 000148846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -1538.74300199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5777 -5.2099 0.9928 8.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-241.0006 -128.2026 -157.2081 5.3305 -13.5955 7.3648

JOB |

Energies

Energy Value Units
SCF Done: -1538.74299311 Eh
Zero-point correction 0.339626 Eh
Thermal correction to Energy 0.364465 Eh
Thermal correction to Enthalpy 0.365409 Eh
Thermal correction to Gibbs Free Energy 0.282634 Eh
Sum of electronic and zero-point Energies -1538.403367 Eh
Sum of electronic and thermal Energies -1538.378529 Eh
Sum of electronic and thermal Enthalpies -1538.377584 Eh
Sum of electronic and thermal Free Energies -1538.460359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2847 3.9393 -1.6765 8.4496

Quadrupole moment

XX YY ZZ XY XZ YZ
-231.9824 -129.1991 -158.9249 15.8225 14.6313 1.5166

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