GENERAL INFO

Title: 21511U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492976
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C23H40N3O11P2S
Calculation type: Geometry optimization Minimum
Method(s): m062
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

JOB |

Energies

Energy Value Units
SCF Done: -2972.75432104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.8054 8.8417 -4.3111 41.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.5988 -282.5725 -268.1046 -3.8602 7.3642 -52.1674

JOB |

Energies

Energy Value Units
SCF Done: -2972.75432104 Eh
Zero-point correction 0.660833 Eh
Thermal correction to Energy 0.705878 Eh
Thermal correction to Enthalpy 0.706823 Eh
Thermal correction to Gibbs Free Energy 0.574103 Eh
Sum of electronic and zero-point Energies -2972.093488 Eh
Sum of electronic and thermal Energies -2972.048443 Eh
Sum of electronic and thermal Enthalpies -2972.047499 Eh
Sum of electronic and thermal Free Energies -2972.180218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.8054 8.8417 -4.3111 41.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-440.5988 -282.5725 -268.1046 -3.8602 7.3642 -52.1674

Report data Creative Commons License
This HTML file Creative Commons License