GENERAL INFO

Title: 000270763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172513
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: -584.793487568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3289 -1.1843 -0.7129 1.9174

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5124 -66.1238 -70.6850 -6.0671 -5.8926 -5.7265

JOB |

Energies

Energy Value Units
SCF Done: -584.793517681 Eh
Zero-point correction 0.137158 Eh
Thermal correction to Energy 0.147082 Eh
Thermal correction to Enthalpy 0.148027 Eh
Thermal correction to Gibbs Free Energy 0.101155 Eh
Sum of electronic and zero-point Energies -584.656359 Eh
Sum of electronic and thermal Energies -584.646435 Eh
Sum of electronic and thermal Enthalpies -584.645491 Eh
Sum of electronic and thermal Free Energies -584.692363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4626 -1.1704 0.4099 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0882 -67.3480 -67.7804 7.4431 -4.9199 5.6230

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