GENERAL INFO

Title: 000132150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 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: -1659.04154122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3585 2.1220 1.0616 3.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9586 -187.4749 -188.7524 -12.9002 -8.8219 -7.1563

JOB |

Energies

Energy Value Units
SCF Done: -1659.04143132 Eh
Zero-point correction 0.471825 Eh
Thermal correction to Energy 0.501233 Eh
Thermal correction to Enthalpy 0.502178 Eh
Thermal correction to Gibbs Free Energy 0.408451 Eh
Sum of electronic and zero-point Energies -1658.569607 Eh
Sum of electronic and thermal Energies -1658.540198 Eh
Sum of electronic and thermal Enthalpies -1658.539254 Eh
Sum of electronic and thermal Free Energies -1658.632981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3536 -2.2706 0.7069 3.3458

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1795 -189.5458 -186.4652 -14.4837 6.9693 6.9522

Report data Creative Commons License
This HTML file Creative Commons License