GENERAL INFO

Title: 2162A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492868
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H25N6O14P2S
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: -3 1

JOB |

Energies

Energy Value Units
SCF Done: -3163.50894900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -1.4628 -10.1054 10.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-852.4465 -349.5923 -306.5829 -11.0172 68.2956 -28.3076

JOB |

Energies

Energy Value Units
SCF Done: -3163.50894900 Eh
Zero-point correction 0.487858 Eh
Thermal correction to Energy 0.529844 Eh
Thermal correction to Enthalpy 0.530789 Eh
Thermal correction to Gibbs Free Energy 0.404238 Eh
Sum of electronic and zero-point Energies -3163.021091 Eh
Sum of electronic and thermal Energies -3162.979105 Eh
Sum of electronic and thermal Enthalpies -3162.978160 Eh
Sum of electronic and thermal Free Energies -3163.104711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -1.4628 -10.1054 10.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-852.4465 -349.5923 -306.5829 -11.0172 68.2956 -28.3076

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