GENERAL INFO

Title: 000262388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O3S2
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: -1901.31079386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0993 0.3266 -6.4675 6.5684

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0609 -155.6827 -184.7795 -16.6481 -14.7005 9.7621

JOB |

Energies

Energy Value Units
SCF Done: -1901.31079816 Eh
Zero-point correction 0.311862 Eh
Thermal correction to Energy 0.337055 Eh
Thermal correction to Enthalpy 0.337999 Eh
Thermal correction to Gibbs Free Energy 0.252666 Eh
Sum of electronic and zero-point Energies -1900.998936 Eh
Sum of electronic and thermal Energies -1900.973743 Eh
Sum of electronic and thermal Enthalpies -1900.972799 Eh
Sum of electronic and thermal Free Energies -1901.058132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1691 0.7229 -6.4235 6.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6113 -156.8285 -183.6791 -15.8456 -15.7836 11.1984

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