GENERAL INFO

Title: imncn2nme2b3lyp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/34072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C5H6N4O4
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -713.804210177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.1335 0.0003 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7323 -86.9528 -74.3548 0.0001 -3.0739 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -713.804210176 Eh
Zero-point correction 0.132180 Eh
Thermal correction to Energy 0.144094 Eh
Thermal correction to Enthalpy 0.145038 Eh
Thermal correction to Gibbs Free Energy 0.093080 Eh
Sum of electronic and zero-point Energies -713.672030 Eh
Sum of electronic and thermal Energies -713.660116 Eh
Sum of electronic and thermal Enthalpies -713.659172 Eh
Sum of electronic and thermal Free Energies -713.711131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.1335 0.0003 4.1335

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7323 -86.9528 -74.3548 0.0001 -3.0739 0.0005

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