GENERAL INFO

Title: 000157570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94980
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: -643.086386995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6570 -3.0006 -2.5391 4.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6940 -69.4119 -71.7481 -6.1818 -1.9241 -2.4537

JOB |

Energies

Energy Value Units
SCF Done: -643.086373052 Eh
Zero-point correction 0.148702 Eh
Thermal correction to Energy 0.159594 Eh
Thermal correction to Enthalpy 0.160539 Eh
Thermal correction to Gibbs Free Energy 0.111773 Eh
Sum of electronic and zero-point Energies -642.937671 Eh
Sum of electronic and thermal Energies -642.926779 Eh
Sum of electronic and thermal Enthalpies -642.925835 Eh
Sum of electronic and thermal Free Energies -642.974600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8326 2.9984 -2.3444 4.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7566 -68.7386 -72.0082 -6.1288 2.1170 2.5962

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