GENERAL INFO

Title: 000048620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 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: -1530.06419849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0739 0.0978 -0.0062 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8426 -146.7734 -181.7968 2.2199 2.4497 -2.6085

JOB |

Energies

Energy Value Units
SCF Done: -1530.06420093 Eh
Zero-point correction 0.407492 Eh
Thermal correction to Energy 0.433214 Eh
Thermal correction to Enthalpy 0.434158 Eh
Thermal correction to Gibbs Free Energy 0.348407 Eh
Sum of electronic and zero-point Energies -1529.656709 Eh
Sum of electronic and thermal Energies -1529.630987 Eh
Sum of electronic and thermal Enthalpies -1529.630043 Eh
Sum of electronic and thermal Free Energies -1529.715794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0757 0.0743 -0.0048 1.0783

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0999 -146.8057 -181.8718 2.5883 2.5051 -2.1046

Report data Creative Commons License
This HTML file Creative Commons License