GENERAL INFO

Title: 000090961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -660.083942537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5453 -2.3476 -1.4030 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8805 -70.4683 -74.3174 -11.7128 -7.7939 -0.2662

JOB |

Energies

Energy Value Units
SCF Done: -660.083920734 Eh
Zero-point correction 0.144548 Eh
Thermal correction to Energy 0.155188 Eh
Thermal correction to Enthalpy 0.156132 Eh
Thermal correction to Gibbs Free Energy 0.107244 Eh
Sum of electronic and zero-point Energies -659.939373 Eh
Sum of electronic and thermal Energies -659.928733 Eh
Sum of electronic and thermal Enthalpies -659.927789 Eh
Sum of electronic and thermal Free Energies -659.976677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4260 -2.6394 -0.7935 2.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0585 -69.6921 -73.5205 -11.5472 -3.8967 -0.2693

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