GENERAL INFO

Title: 000086951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -1317.75434266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0008 -0.0025 -3.8750 3.8750

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3887 -118.3852 -137.5281 2.1170 0.0032 -0.0118

JOB |

Energies

Energy Value Units
SCF Done: -1317.75433445 Eh
Zero-point correction 0.277845 Eh
Thermal correction to Energy 0.296597 Eh
Thermal correction to Enthalpy 0.297542 Eh
Thermal correction to Gibbs Free Energy 0.230469 Eh
Sum of electronic and zero-point Energies -1317.476490 Eh
Sum of electronic and thermal Energies -1317.457737 Eh
Sum of electronic and thermal Enthalpies -1317.456793 Eh
Sum of electronic and thermal Free Energies -1317.523866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0006 -3.8751 3.8751

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4407 -118.3335 -137.1074 2.0292 0.0018 -0.0030

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