GENERAL INFO

Title: 000077733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -794.161257522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7069 -5.5219 0.5060 5.8018

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7753 -83.9242 -84.6230 -3.2237 0.3227 0.1403

JOB |

Energies

Energy Value Units
SCF Done: -794.161256035 Eh
Zero-point correction 0.159594 Eh
Thermal correction to Energy 0.171448 Eh
Thermal correction to Enthalpy 0.172392 Eh
Thermal correction to Gibbs Free Energy 0.121253 Eh
Sum of electronic and zero-point Energies -794.001662 Eh
Sum of electronic and thermal Energies -793.989808 Eh
Sum of electronic and thermal Enthalpies -793.988864 Eh
Sum of electronic and thermal Free Energies -794.040003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3035 5.6333 -0.4789 5.8019

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9645 -94.0407 -84.5776 13.5894 -0.2634 0.0455

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