GENERAL INFO

Title: 000272018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O2
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: -584.876216287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1218 0.6725 -1.4692 1.6203

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6423 -73.1391 -73.3262 1.4621 -11.5695 2.0608

JOB |

Energies

Energy Value Units
SCF Done: -584.876243617 Eh
Zero-point correction 0.137181 Eh
Thermal correction to Energy 0.148062 Eh
Thermal correction to Enthalpy 0.149006 Eh
Thermal correction to Gibbs Free Energy 0.098992 Eh
Sum of electronic and zero-point Energies -584.739063 Eh
Sum of electronic and thermal Energies -584.728182 Eh
Sum of electronic and thermal Enthalpies -584.727238 Eh
Sum of electronic and thermal Free Energies -584.777251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3849 -1.5741 0.0054 1.6204

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9639 -69.7002 -71.9339 17.0563 -0.0191 -0.0247

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