GENERAL INFO

Title: 000053311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 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: -1428.17231097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1891 -5.5546 -1.2817 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.3760 -141.7392 -151.1862 26.4216 -3.8238 3.9072

JOB |

Energies

Energy Value Units
SCF Done: -1428.17232802 Eh
Zero-point correction 0.308726 Eh
Thermal correction to Energy 0.330179 Eh
Thermal correction to Enthalpy 0.331124 Eh
Thermal correction to Gibbs Free Energy 0.257152 Eh
Sum of electronic and zero-point Energies -1427.863602 Eh
Sum of electronic and thermal Energies -1427.842149 Eh
Sum of electronic and thermal Enthalpies -1427.841204 Eh
Sum of electronic and thermal Free Energies -1427.915176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0209 -5.1474 0.0743 6.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.9042 -134.4328 -151.8879 -14.8155 -8.7549 0.7336

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