GENERAL INFO

Title: 000110486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -659.052330370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4296 -1.2078 -1.0983 8.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1118 -49.6213 -69.5806 4.6845 2.1329 4.2575

JOB |

Energies

Energy Value Units
SCF Done: -659.052331610 Eh
Zero-point correction 0.129328 Eh
Thermal correction to Energy 0.141001 Eh
Thermal correction to Enthalpy 0.141945 Eh
Thermal correction to Gibbs Free Energy 0.091046 Eh
Sum of electronic and zero-point Energies -658.923004 Eh
Sum of electronic and thermal Energies -658.911331 Eh
Sum of electronic and thermal Enthalpies -658.910387 Eh
Sum of electronic and thermal Free Energies -658.961285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5562 -1.1569 0.0082 8.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3355 -49.2266 -70.5808 -5.9803 0.0421 0.0026

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