GENERAL INFO

Title: 000039703
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 3 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: -1864.60113087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3010 -1.5146 -0.2929 2.0180

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9093 -135.5953 -164.2037 -0.4811 3.0196 0.3863

JOB |

Energies

Energy Value Units
SCF Done: -1864.60104903 Eh
Zero-point correction 0.331256 Eh
Thermal correction to Energy 0.354574 Eh
Thermal correction to Enthalpy 0.355518 Eh
Thermal correction to Gibbs Free Energy 0.276894 Eh
Sum of electronic and zero-point Energies -1864.269793 Eh
Sum of electronic and thermal Energies -1864.246475 Eh
Sum of electronic and thermal Enthalpies -1864.245531 Eh
Sum of electronic and thermal Free Energies -1864.324155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0404 -1.6955 0.3413 2.0183

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6923 -136.8433 -164.3230 4.8233 2.4345 -2.2361

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