GENERAL INFO

Title: 000213978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128225
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClN3S
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: -1913.98803261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6506 -2.9216 0.6206 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.9425 -176.0674 -183.0962 4.4990 -6.1987 7.6229

JOB |

Energies

Energy Value Units
SCF Done: -1913.98793312 Eh
Zero-point correction 0.464220 Eh
Thermal correction to Energy 0.489396 Eh
Thermal correction to Enthalpy 0.490340 Eh
Thermal correction to Gibbs Free Energy 0.408670 Eh
Sum of electronic and zero-point Energies -1913.523713 Eh
Sum of electronic and thermal Energies -1913.498537 Eh
Sum of electronic and thermal Enthalpies -1913.497593 Eh
Sum of electronic and thermal Free Energies -1913.579263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5756 -2.9335 -0.7433 3.4119

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8348 -174.1596 -184.5358 -4.0459 -6.2350 -7.0486

Report data Creative Commons License
This HTML file Creative Commons License