GENERAL INFO

Title: 000081132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 13 N 1 O 2 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: -1219.62842840 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8595 -0.1437 -0.9025 1.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2780 -120.7538 -122.1867 17.5833 9.8768 -6.2114

JOB |

Energies

Energy Value Units
SCF Done: -1219.62842772 Eh
Zero-point correction 0.247055 Eh
Thermal correction to Energy 0.264850 Eh
Thermal correction to Enthalpy 0.265794 Eh
Thermal correction to Gibbs Free Energy 0.200937 Eh
Sum of electronic and zero-point Energies -1219.381372 Eh
Sum of electronic and thermal Energies -1219.363578 Eh
Sum of electronic and thermal Enthalpies -1219.362633 Eh
Sum of electronic and thermal Free Energies -1219.427491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8377 -0.0713 -0.9309 1.2543

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5750 -121.5453 -121.9386 17.7898 10.1377 -6.0725

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