GENERAL INFO

Title: 000065922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 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: -1159.51819023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3498 -0.8612 0.1347 0.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8819 -112.9502 -108.4522 16.0709 17.9253 -2.9810

JOB |

Energies

Energy Value Units
SCF Done: -1159.51820417 Eh
Zero-point correction 0.225574 Eh
Thermal correction to Energy 0.241437 Eh
Thermal correction to Enthalpy 0.242381 Eh
Thermal correction to Gibbs Free Energy 0.179369 Eh
Sum of electronic and zero-point Energies -1159.292630 Eh
Sum of electronic and thermal Energies -1159.276767 Eh
Sum of electronic and thermal Enthalpies -1159.275823 Eh
Sum of electronic and thermal Free Energies -1159.338835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3726 0.2872 0.8128 0.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6387 -110.6346 -108.9043 22.7571 5.0583 -3.0380

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