GENERAL INFO

Title: 000160421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -810.214341443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3481 2.1173 -0.0018 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0504 -80.7089 -85.2650 23.5532 0.0064 -0.0070

JOB |

Energies

Energy Value Units
SCF Done: -810.214341211 Eh
Zero-point correction 0.147137 Eh
Thermal correction to Energy 0.160948 Eh
Thermal correction to Enthalpy 0.161892 Eh
Thermal correction to Gibbs Free Energy 0.104616 Eh
Sum of electronic and zero-point Energies -810.067204 Eh
Sum of electronic and thermal Energies -810.053393 Eh
Sum of electronic and thermal Enthalpies -810.052449 Eh
Sum of electronic and thermal Free Energies -810.109725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3517 -2.1100 0.0000 4.8362

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6284 -80.9630 -85.2650 23.2531 -0.0127 -0.0019

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