GENERAL INFO

Title: 000074757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 N 3 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: -849.449314571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4211 -5.4867 -1.5157 10.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7537 -98.7545 -92.4047 10.8874 7.6859 0.4294

JOB |

Energies

Energy Value Units
SCF Done: -849.449332011 Eh
Zero-point correction 0.178012 Eh
Thermal correction to Energy 0.192698 Eh
Thermal correction to Enthalpy 0.193642 Eh
Thermal correction to Gibbs Free Energy 0.135013 Eh
Sum of electronic and zero-point Energies -849.271320 Eh
Sum of electronic and thermal Energies -849.256634 Eh
Sum of electronic and thermal Enthalpies -849.255690 Eh
Sum of electronic and thermal Free Energies -849.314319 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4721 -5.4586 1.3197 10.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8309 -98.9169 -92.2773 -10.5962 6.8198 -0.8601

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