GENERAL INFO

Title: 25U
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492943
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H18N2O11P2S
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: -2485.97351345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1785 -6.7281 6.7516 13.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1584 -246.7357 -224.2819 15.1292 12.1227 -7.0977

JOB |

Energies

Energy Value Units
SCF Done: -2485.97351345 Eh
Zero-point correction 0.339817 Eh
Thermal correction to Energy 0.368804 Eh
Thermal correction to Enthalpy 0.369748 Eh
Thermal correction to Gibbs Free Energy 0.275014 Eh
Sum of electronic and zero-point Energies -2485.633697 Eh
Sum of electronic and thermal Energies -2485.604710 Eh
Sum of electronic and thermal Enthalpies -2485.603765 Eh
Sum of electronic and thermal Free Energies -2485.698500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1785 -6.7281 6.7516 13.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-300.1584 -246.7357 -224.2819 15.1292 12.1227 -7.0977

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