GENERAL INFO

Title: 000173564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -643.025650058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1603 3.6925 -1.1370 5.6776

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0100 -68.2871 -63.1405 -5.7850 1.6231 -0.4200

JOB |

Energies

Energy Value Units
SCF Done: -643.025664849 Eh
Zero-point correction 0.144984 Eh
Thermal correction to Energy 0.157618 Eh
Thermal correction to Enthalpy 0.158562 Eh
Thermal correction to Gibbs Free Energy 0.105428 Eh
Sum of electronic and zero-point Energies -642.880681 Eh
Sum of electronic and thermal Energies -642.868047 Eh
Sum of electronic and thermal Enthalpies -642.867103 Eh
Sum of electronic and thermal Free Energies -642.920237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1698 4.6924 0.4098 5.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7769 -70.8843 -64.1782 -6.7121 -0.8009 -3.0363

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