GENERAL INFO

Title: 000037323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 21 N 1 O 4 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: -1641.03713967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0376 1.2034 -1.5132 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.1422 -179.2878 -156.8572 -6.9717 4.1013 0.9672

JOB |

Energies

Energy Value Units
SCF Done: -1641.03714563 Eh
Zero-point correction 0.385609 Eh
Thermal correction to Energy 0.412292 Eh
Thermal correction to Enthalpy 0.413236 Eh
Thermal correction to Gibbs Free Energy 0.325784 Eh
Sum of electronic and zero-point Energies -1640.651536 Eh
Sum of electronic and thermal Energies -1640.624854 Eh
Sum of electronic and thermal Enthalpies -1640.623910 Eh
Sum of electronic and thermal Free Energies -1640.711361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1021 1.2000 1.4698 2.1943

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8622 -177.9819 -156.8799 7.5498 3.7746 0.5091

Report data Creative Commons License
This HTML file Creative Commons License