GENERAL INFO

Title: 21510U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492977
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C22H38N3O11P2S
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: -2933.46568054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.6556 7.6731 -5.8280 40.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.1716 -283.2881 -257.6240 -6.9391 3.3330 -54.7722

JOB |

Energies

Energy Value Units
SCF Done: -2933.46568054 Eh
Zero-point correction 0.631727 Eh
Thermal correction to Energy 0.675486 Eh
Thermal correction to Enthalpy 0.676430 Eh
Thermal correction to Gibbs Free Energy 0.546288 Eh
Sum of electronic and zero-point Energies -2932.833954 Eh
Sum of electronic and thermal Energies -2932.790195 Eh
Sum of electronic and thermal Enthalpies -2932.789250 Eh
Sum of electronic and thermal Free Energies -2932.919393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-39.6556 7.6731 -5.8280 40.8094

Quadrupole moment

XX YY ZZ XY XZ YZ
-431.1716 -283.2881 -257.6240 -6.9391 3.3330 -54.7722

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