GENERAL INFO

Title: 000093735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 3
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: -604.622183982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 -1.1303 0.0050 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5029 -63.0170 -67.5353 5.6957 -0.4240 0.0657

JOB |

Energies

Energy Value Units
SCF Done: -604.622179770 Eh
Zero-point correction 0.122912 Eh
Thermal correction to Energy 0.133828 Eh
Thermal correction to Enthalpy 0.134772 Eh
Thermal correction to Gibbs Free Energy 0.085023 Eh
Sum of electronic and zero-point Energies -604.499268 Eh
Sum of electronic and thermal Energies -604.488352 Eh
Sum of electronic and thermal Enthalpies -604.487408 Eh
Sum of electronic and thermal Free Energies -604.537156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2256 1.1677 0.0307 1.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8047 -62.6919 -67.5267 4.6890 0.0639 0.0873

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