GENERAL INFO

Title: 000257529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O3S
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: -1387.98561500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0297 2.5733 -0.3052 3.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6378 -147.0421 -147.1675 13.5696 14.3350 -1.4273

JOB |

Energies

Energy Value Units
SCF Done: -1387.98565873 Eh
Zero-point correction 0.268900 Eh
Thermal correction to Energy 0.289681 Eh
Thermal correction to Enthalpy 0.290625 Eh
Thermal correction to Gibbs Free Energy 0.216690 Eh
Sum of electronic and zero-point Energies -1387.716759 Eh
Sum of electronic and thermal Energies -1387.695978 Eh
Sum of electronic and thermal Enthalpies -1387.695034 Eh
Sum of electronic and thermal Free Energies -1387.768968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0180 -1.3731 -2.2143 3.9871

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7319 -144.8196 -143.1069 25.1278 3.2743 0.4902

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