GENERAL INFO

Title: 000078414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 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: -831.131818587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2151 -6.9223 -0.0048 7.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2539 -90.7654 -88.6188 -9.4501 0.0171 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -831.131814542 Eh
Zero-point correction 0.145865 Eh
Thermal correction to Energy 0.158869 Eh
Thermal correction to Enthalpy 0.159814 Eh
Thermal correction to Gibbs Free Energy 0.105810 Eh
Sum of electronic and zero-point Energies -830.985950 Eh
Sum of electronic and thermal Energies -830.972945 Eh
Sum of electronic and thermal Enthalpies -830.972001 Eh
Sum of electronic and thermal Free Energies -831.026004 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3726 -6.8929 -0.0048 7.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8345 -91.6269 -88.6184 -10.1776 0.0170 -0.0012

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