GENERAL INFO

Title: None5
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/492985
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kojasoy, Volga
Formula: C12H15N3O11P2S
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: -2538.88616367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6396 2.7759 -0.2259 10.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2447 -269.4454 -246.3520 5.0114 -28.3233 -13.6769

JOB |

Energies

Energy Value Units
SCF Done: -2538.88616367 Eh
Zero-point correction 0.310790 Eh
Thermal correction to Energy 0.339901 Eh
Thermal correction to Enthalpy 0.340845 Eh
Thermal correction to Gibbs Free Energy 0.245857 Eh
Sum of electronic and zero-point Energies -2538.575374 Eh
Sum of electronic and thermal Energies -2538.546263 Eh
Sum of electronic and thermal Enthalpies -2538.545319 Eh
Sum of electronic and thermal Free Energies -2538.640306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6396 2.7759 -0.2259 10.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-299.2447 -269.4454 -246.3520 5.0114 -28.3233 -13.6769

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