GENERAL INFO

Title: 000040316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25718
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: -1219.64321895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0879 1.6494 -0.2734 1.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9509 -119.6877 -123.8554 5.9293 -0.0790 0.5259

JOB |

Energies

Energy Value Units
SCF Done: -1219.64321580 Eh
Zero-point correction 0.248569 Eh
Thermal correction to Energy 0.265981 Eh
Thermal correction to Enthalpy 0.266925 Eh
Thermal correction to Gibbs Free Energy 0.200860 Eh
Sum of electronic and zero-point Energies -1219.394647 Eh
Sum of electronic and thermal Energies -1219.377235 Eh
Sum of electronic and thermal Enthalpies -1219.376290 Eh
Sum of electronic and thermal Free Energies -1219.442355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1499 1.6624 -0.1275 1.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3746 -119.5473 -123.7379 6.6543 -0.1776 0.7465

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