GENERAL INFO

Title: 000088222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 6 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: -1648.06932954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1893 0.7130 -0.1344 12.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.1861 -200.0659 -176.9197 41.2917 -9.0302 0.5040

JOB |

Energies

Energy Value Units
SCF Done: -1648.06932537 Eh
Zero-point correction 0.349265 Eh
Thermal correction to Energy 0.375909 Eh
Thermal correction to Enthalpy 0.376853 Eh
Thermal correction to Gibbs Free Energy 0.285413 Eh
Sum of electronic and zero-point Energies -1647.720060 Eh
Sum of electronic and thermal Energies -1647.693417 Eh
Sum of electronic and thermal Enthalpies -1647.692473 Eh
Sum of electronic and thermal Free Energies -1647.783912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1005 -1.5162 -0.6202 12.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5715 -195.2029 -176.4730 36.9780 4.3836 1.6321

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