GENERAL INFO

Title: 000096158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 1 S 1
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: -1144.45157387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3411 -2.1664 -0.0491 3.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1689 -100.8725 -118.4925 -2.4991 4.1321 -3.2533

JOB |

Energies

Energy Value Units
SCF Done: -1144.45159870 Eh
Zero-point correction 0.243964 Eh
Thermal correction to Energy 0.260268 Eh
Thermal correction to Enthalpy 0.261213 Eh
Thermal correction to Gibbs Free Energy 0.197823 Eh
Sum of electronic and zero-point Energies -1144.207635 Eh
Sum of electronic and thermal Energies -1144.191330 Eh
Sum of electronic and thermal Enthalpies -1144.190386 Eh
Sum of electronic and thermal Free Energies -1144.253775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3651 -2.1335 0.1756 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7556 -100.3235 -118.7849 3.0753 3.7163 1.9831

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