GENERAL INFO

Title: 000076461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 5 O 3
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: -846.753457438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2444 -11.0405 -0.1683 12.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5225 -118.8456 -96.4636 -15.7236 -1.0698 0.3252

JOB |

Energies

Energy Value Units
SCF Done: -846.753464059 Eh
Zero-point correction 0.184221 Eh
Thermal correction to Energy 0.199259 Eh
Thermal correction to Enthalpy 0.200203 Eh
Thermal correction to Gibbs Free Energy 0.140866 Eh
Sum of electronic and zero-point Energies -846.569243 Eh
Sum of electronic and thermal Energies -846.554205 Eh
Sum of electronic and thermal Enthalpies -846.553261 Eh
Sum of electronic and thermal Free Energies -846.612599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8189 -11.2699 0.2114 12.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9149 -120.7366 -96.4515 13.9433 -1.1914 -0.2359

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