GENERAL INFO

Title: 000294665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O2S
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: -1428.36628993 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1243 0.7983 1.8542 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4272 -152.4829 -146.2624 -10.2028 1.4708 -4.7354

JOB |

Energies

Energy Value Units
SCF Done: -1428.36632714 Eh
Zero-point correction 0.311753 Eh
Thermal correction to Energy 0.332769 Eh
Thermal correction to Enthalpy 0.333713 Eh
Thermal correction to Gibbs Free Energy 0.259462 Eh
Sum of electronic and zero-point Energies -1428.054574 Eh
Sum of electronic and thermal Energies -1428.033558 Eh
Sum of electronic and thermal Enthalpies -1428.032614 Eh
Sum of electronic and thermal Free Energies -1428.106865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1551 -0.3036 1.9937 2.0226

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6862 -149.6036 -148.7822 -10.5064 1.5757 5.5726

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