GENERAL INFO

Title: 000070373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 5
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: -832.346760710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2625 4.1142 0.1871 7.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2153 -89.4052 -91.1135 5.1202 0.0885 -0.0130

JOB |

Energies

Energy Value Units
SCF Done: -832.346764872 Eh
Zero-point correction 0.167105 Eh
Thermal correction to Energy 0.180869 Eh
Thermal correction to Enthalpy 0.181813 Eh
Thermal correction to Gibbs Free Energy 0.125279 Eh
Sum of electronic and zero-point Energies -832.179660 Eh
Sum of electronic and thermal Energies -832.165896 Eh
Sum of electronic and thermal Enthalpies -832.164952 Eh
Sum of electronic and thermal Free Energies -832.221486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0883 -4.3719 0.0208 7.4954

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3713 -89.6200 -91.1155 5.6073 0.0325 0.0090

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