GENERAL INFO

Title: None1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492874
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C19H29N5O10P2S2
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: -2 1

JOB |

Energies

Energy Value Units
SCF Done: -3246.37202918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.9608 4.4480 -5.8218 44.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.2687 -323.4145 -293.6941 -20.5534 0.7166 -37.6448

JOB |

Energies

Energy Value Units
SCF Done: -3246.37202918 Eh
Zero-point correction 0.515523 Eh
Thermal correction to Energy 0.557370 Eh
Thermal correction to Enthalpy 0.558314 Eh
Thermal correction to Gibbs Free Energy 0.427873 Eh
Sum of electronic and zero-point Energies -3245.856506 Eh
Sum of electronic and thermal Energies -3245.814659 Eh
Sum of electronic and thermal Enthalpies -3245.813715 Eh
Sum of electronic and thermal Free Energies -3245.944156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-43.9608 4.4480 -5.8218 44.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-410.2687 -323.4145 -293.6941 -20.5533 0.7166 -37.6448

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