GENERAL INFO

Title: 000291187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14N2O2S
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: -1388.90948018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3035 9.1294 -2.2256 9.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6358 -150.7221 -136.1775 23.0185 -3.1568 6.9827

JOB |

Energies

Energy Value Units
SCF Done: -1388.90939775 Eh
Zero-point correction 0.280935 Eh
Thermal correction to Energy 0.300725 Eh
Thermal correction to Enthalpy 0.301669 Eh
Thermal correction to Gibbs Free Energy 0.230697 Eh
Sum of electronic and zero-point Energies -1388.628463 Eh
Sum of electronic and thermal Energies -1388.608673 Eh
Sum of electronic and thermal Enthalpies -1388.607729 Eh
Sum of electronic and thermal Free Energies -1388.678700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4331 8.9323 2.9030 9.4022

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5617 -145.8107 -138.4066 -21.4906 -4.6073 -9.8497

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