GENERAL INFO

Title: 000152114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -735.140385980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 1.3833 0.0102 1.3834

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7495 -73.7045 -82.4205 -0.0025 1.1196 -0.0088

JOB |

Energies

Energy Value Units
SCF Done: -735.140389050 Eh
Zero-point correction 0.145035 Eh
Thermal correction to Energy 0.158073 Eh
Thermal correction to Enthalpy 0.159017 Eh
Thermal correction to Gibbs Free Energy 0.104717 Eh
Sum of electronic and zero-point Energies -734.995354 Eh
Sum of electronic and thermal Energies -734.982316 Eh
Sum of electronic and thermal Enthalpies -734.981372 Eh
Sum of electronic and thermal Free Energies -735.035672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.3833 0.0100 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8258 -73.2042 -82.3442 0.0001 0.0087 -0.0085

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