GENERAL INFO

Title: 000117475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 3 O 2
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: -584.835130893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6034 3.2225 -0.0159 7.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4860 -64.8224 -72.0964 -10.6048 0.0514 -0.0008

JOB |

Energies

Energy Value Units
SCF Done: -584.835127125 Eh
Zero-point correction 0.137864 Eh
Thermal correction to Energy 0.147532 Eh
Thermal correction to Enthalpy 0.148476 Eh
Thermal correction to Gibbs Free Energy 0.102400 Eh
Sum of electronic and zero-point Energies -584.697263 Eh
Sum of electronic and thermal Energies -584.687596 Eh
Sum of electronic and thermal Enthalpies -584.686651 Eh
Sum of electronic and thermal Free Energies -584.732727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6507 3.1238 0.0159 7.3478

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5152 -65.3145 -72.0963 10.4320 0.0520 0.0001

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