GENERAL INFO

Title: 000206355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2S
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: -1196.41630169 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6563 -2.3690 -0.6724 2.9678

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7066 -111.0109 -116.3019 1.4233 -1.4801 -0.3155

JOB |

Energies

Energy Value Units
SCF Done: -1196.41629081 Eh
Zero-point correction 0.209140 Eh
Thermal correction to Energy 0.224861 Eh
Thermal correction to Enthalpy 0.225805 Eh
Thermal correction to Gibbs Free Energy 0.163266 Eh
Sum of electronic and zero-point Energies -1196.207151 Eh
Sum of electronic and thermal Energies -1196.191430 Eh
Sum of electronic and thermal Enthalpies -1196.190486 Eh
Sum of electronic and thermal Free Energies -1196.253024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6912 -2.4196 -0.3098 2.9682

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3602 -110.5890 -116.0857 1.3659 -1.4664 -0.9704

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