GENERAL INFO

Title: 000189468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 N 1 O 3 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: -1217.48263577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6451 5.1888 -0.1908 6.3440

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4395 -107.5500 -119.7850 -7.1968 0.3292 -1.0752

JOB |

Energies

Energy Value Units
SCF Done: -1217.48264283 Eh
Zero-point correction 0.219898 Eh
Thermal correction to Energy 0.236115 Eh
Thermal correction to Enthalpy 0.237059 Eh
Thermal correction to Gibbs Free Energy 0.175419 Eh
Sum of electronic and zero-point Energies -1217.262745 Eh
Sum of electronic and thermal Energies -1217.246528 Eh
Sum of electronic and thermal Enthalpies -1217.245584 Eh
Sum of electronic and thermal Free Energies -1217.307224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9347 4.9704 -0.2483 6.3442

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7361 -107.6637 -119.8107 -8.0812 0.3487 -0.7851

Report data Creative Commons License
This HTML file Creative Commons License