GENERAL INFO

Title: 21U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492978
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C21H34N2O11P2S
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: -2838.36388784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1052 -1.8924 2.4088 34.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7742 -320.0986 -279.1258 1.2701 42.1926 1.7663

JOB |

Energies

Energy Value Units
SCF Done: -2838.36388784 Eh
Zero-point correction 0.570762 Eh
Thermal correction to Energy 0.612065 Eh
Thermal correction to Enthalpy 0.613009 Eh
Thermal correction to Gibbs Free Energy 0.486924 Eh
Sum of electronic and zero-point Energies -2837.793126 Eh
Sum of electronic and thermal Energies -2837.751823 Eh
Sum of electronic and thermal Enthalpies -2837.750879 Eh
Sum of electronic and thermal Free Energies -2837.876964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
34.1052 -1.8924 2.4088 34.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-414.7742 -320.0986 -279.1258 1.2701 42.1926 1.7663

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