GENERAL INFO

Title: 000096370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 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: -697.093502287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1964 3.4129 0.0042 6.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8910 -68.1262 -72.1530 -0.2338 0.0015 -0.0094

JOB |

Energies

Energy Value Units
SCF Done: -697.093501249 Eh
Zero-point correction 0.139836 Eh
Thermal correction to Energy 0.151379 Eh
Thermal correction to Enthalpy 0.152323 Eh
Thermal correction to Gibbs Free Energy 0.101507 Eh
Sum of electronic and zero-point Energies -696.953665 Eh
Sum of electronic and thermal Energies -696.942122 Eh
Sum of electronic and thermal Enthalpies -696.941178 Eh
Sum of electronic and thermal Free Energies -696.991994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1303 -3.5116 -0.0028 6.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1035 -68.1994 -72.1530 -0.4793 0.0016 -0.0105

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