GENERAL INFO

Title: 000045175
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 N 2 O 2 S 2
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: -1826.28522057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1513 -0.7681 -2.9814 3.7559

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6765 -112.6923 -174.8959 -1.5322 4.9441 4.6347

JOB |

Energies

Energy Value Units
SCF Done: -1826.28510039 Eh
Zero-point correction 0.310485 Eh
Thermal correction to Energy 0.333349 Eh
Thermal correction to Enthalpy 0.334293 Eh
Thermal correction to Gibbs Free Energy 0.254366 Eh
Sum of electronic and zero-point Energies -1825.974615 Eh
Sum of electronic and thermal Energies -1825.951752 Eh
Sum of electronic and thermal Enthalpies -1825.950807 Eh
Sum of electronic and thermal Free Energies -1826.030734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6495 2.5039 2.2627 3.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3348 -145.9830 -172.2224 -0.8084 -15.8608 1.2346

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