GENERAL INFO

Title: 2161A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492873
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H27N5O10P2S
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: -2808.92863594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.2181 -3.5979 -4.3067 37.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.0003 -322.1513 -263.2930 -7.3082 7.5957 3.0225

JOB |

Energies

Energy Value Units
SCF Done: -2808.92863594 Eh
Zero-point correction 0.486208 Eh
Thermal correction to Energy 0.524900 Eh
Thermal correction to Enthalpy 0.525844 Eh
Thermal correction to Gibbs Free Energy 0.403965 Eh
Sum of electronic and zero-point Energies -2808.442427 Eh
Sum of electronic and thermal Energies -2808.403736 Eh
Sum of electronic and thermal Enthalpies -2808.402792 Eh
Sum of electronic and thermal Free Energies -2808.524671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-37.2181 -3.5979 -4.3067 37.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-329.0003 -322.1513 -263.2930 -7.3083 7.5957 3.0225

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