GENERAL INFO

Title: 2151U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492991
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C24H39N3O13P2S
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: -3160.82216386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9004 12.1799 2.6485 47.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.1532 -349.7934 -308.4415 -7.1126 -12.5685 45.9796

JOB |

Energies

Energy Value Units
SCF Done: -3160.82216386 Eh
Zero-point correction 0.662888 Eh
Thermal correction to Energy 0.710523 Eh
Thermal correction to Enthalpy 0.711467 Eh
Thermal correction to Gibbs Free Energy 0.569589 Eh
Sum of electronic and zero-point Energies -3160.159276 Eh
Sum of electronic and thermal Energies -3160.111641 Eh
Sum of electronic and thermal Enthalpies -3160.110697 Eh
Sum of electronic and thermal Free Energies -3160.252575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
45.9004 12.1799 2.6485 47.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-466.1532 -349.7934 -308.4415 -7.1126 -12.5685 45.9796

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