GENERAL INFO

Title: MeO2CCHN2_svpd
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/323336
Program: Gaussian 16 ES64L-G16RevC.01
Author: Nelson, David
Formula: C3H4N2O2
Calculation type: Geometry optimization Minimum
Method(s): RMN15
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -375.920743385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 -1.5745 0.6214 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8167 -40.6653 -33.7557 1.8394 -0.9576 -1.5034

JOB |

Energies

Energy Value Units
SCF Done: -375.920743385 Eh
Zero-point correction 0.077454 Eh
Thermal correction to Energy 0.084611 Eh
Thermal correction to Enthalpy 0.085555 Eh
Thermal correction to Gibbs Free Energy 0.045936 Eh
Sum of electronic and zero-point Energies -375.843290 Eh
Sum of electronic and thermal Energies -375.836133 Eh
Sum of electronic and thermal Enthalpies -375.835188 Eh
Sum of electronic and thermal Free Energies -375.874807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9746 -1.5745 0.6214 2.6008

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.8167 -40.6653 -33.7557 1.8394 -0.9576 -1.5034

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