GENERAL INFO

Title: 000077380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 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: -1861.99612336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3896 -1.2726 1.7167 2.5490

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7719 -133.4352 -169.2484 8.6086 1.8671 1.8584

JOB |

Energies

Energy Value Units
SCF Done: -1861.99604098 Eh
Zero-point correction 0.274690 Eh
Thermal correction to Energy 0.296004 Eh
Thermal correction to Enthalpy 0.296948 Eh
Thermal correction to Gibbs Free Energy 0.222247 Eh
Sum of electronic and zero-point Energies -1861.721351 Eh
Sum of electronic and thermal Energies -1861.700037 Eh
Sum of electronic and thermal Enthalpies -1861.699093 Eh
Sum of electronic and thermal Free Energies -1861.773794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7377 -0.5309 1.7871 2.5486

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1526 -138.7844 -167.6854 12.7617 -0.4950 -5.3668

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