GENERAL INFO

Title: 2164A
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492878
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C18H24N6O13P2S
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: -3087.53372348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.0490 -2.7099 -2.5235 33.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.1379 -332.9584 -279.9985 -74.8677 31.3139 -49.4714

JOB |

Energies

Energy Value Units
SCF Done: -3087.53372348 Eh
Zero-point correction 0.473514 Eh
Thermal correction to Energy 0.513700 Eh
Thermal correction to Enthalpy 0.514644 Eh
Thermal correction to Gibbs Free Energy 0.392804 Eh
Sum of electronic and zero-point Energies -3087.060210 Eh
Sum of electronic and thermal Energies -3087.020024 Eh
Sum of electronic and thermal Enthalpies -3087.019080 Eh
Sum of electronic and thermal Free Energies -3087.140920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-33.0490 -2.7099 -2.5235 33.2558

Quadrupole moment

XX YY ZZ XY XZ YZ
-435.1378 -332.9584 -279.9985 -74.8677 31.3139 -49.4714

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