GENERAL INFO

Title: 253U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492956
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C13H19N3O12P2S
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

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2654.64283432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5544 -11.2234 12.2223 16.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.1426 -289.7362 -235.4796 -29.6583 50.4945 18.6622

JOB |

Energies

Energy Value Units
SCF Done: -2654.64283432 Eh
Zero-point correction 0.368168 Eh
Thermal correction to Energy 0.399791 Eh
Thermal correction to Enthalpy 0.400735 Eh
Thermal correction to Gibbs Free Energy 0.301451 Eh
Sum of electronic and zero-point Energies -2654.274666 Eh
Sum of electronic and thermal Energies -2654.243044 Eh
Sum of electronic and thermal Enthalpies -2654.242100 Eh
Sum of electronic and thermal Free Energies -2654.341384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5544 -11.2234 12.2223 16.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-348.1426 -289.7362 -235.4796 -29.6583 50.4945 18.6622

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