GENERAL INFO

Title: 000081863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -644.269178452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.0032 1.8742 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0558 -74.0267 -70.2127 -6.8657 0.0027 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -644.269174807 Eh
Zero-point correction 0.171224 Eh
Thermal correction to Energy 0.183114 Eh
Thermal correction to Enthalpy 0.184058 Eh
Thermal correction to Gibbs Free Energy 0.132145 Eh
Sum of electronic and zero-point Energies -644.097950 Eh
Sum of electronic and thermal Energies -644.086061 Eh
Sum of electronic and thermal Enthalpies -644.085117 Eh
Sum of electronic and thermal Free Energies -644.137030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 0.0032 -1.8742 1.8742

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1125 -73.9701 -70.1326 6.8198 -0.0026 0.0021

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