GENERAL INFO

Title: 000097591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62934
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: -644.308698420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5042 0.2638 0.6373 2.5975

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6978 -72.7797 -71.1987 14.0036 18.0177 -3.2829

JOB |

Energies

Energy Value Units
SCF Done: -644.308716147 Eh
Zero-point correction 0.168214 Eh
Thermal correction to Energy 0.181668 Eh
Thermal correction to Enthalpy 0.182612 Eh
Thermal correction to Gibbs Free Energy 0.125104 Eh
Sum of electronic and zero-point Energies -644.140502 Eh
Sum of electronic and thermal Energies -644.127048 Eh
Sum of electronic and thermal Enthalpies -644.126104 Eh
Sum of electronic and thermal Free Energies -644.183612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5180 0.6380 -0.0073 2.5976

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1676 -75.4973 -69.0508 -22.8609 -0.0271 -0.0285

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