GENERAL INFO

Title: 000165172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103940
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: -644.097733346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9473 -2.1111 -0.3865 5.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7542 -77.7008 -69.9435 -2.0653 0.3929 1.1569

JOB |

Energies

Energy Value Units
SCF Done: -644.097658525 Eh
Zero-point correction 0.168904 Eh
Thermal correction to Energy 0.180177 Eh
Thermal correction to Enthalpy 0.181121 Eh
Thermal correction to Gibbs Free Energy 0.131003 Eh
Sum of electronic and zero-point Energies -643.928754 Eh
Sum of electronic and thermal Energies -643.917482 Eh
Sum of electronic and thermal Enthalpies -643.916538 Eh
Sum of electronic and thermal Free Energies -643.966655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9600 -2.0510 -0.5226 5.3927

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0967 -77.8825 -69.7745 -2.0097 -0.0558 -0.0625

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