GENERAL INFO

Title: 000132774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 5 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: -695.483312030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4437 1.2413 -0.3027 4.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2143 -60.0559 -79.7028 9.2341 0.5380 2.7329

JOB |

Energies

Energy Value Units
SCF Done: -695.483301946 Eh
Zero-point correction 0.172431 Eh
Thermal correction to Energy 0.185014 Eh
Thermal correction to Enthalpy 0.185958 Eh
Thermal correction to Gibbs Free Energy 0.132625 Eh
Sum of electronic and zero-point Energies -695.310871 Eh
Sum of electronic and thermal Energies -695.298288 Eh
Sum of electronic and thermal Enthalpies -695.297344 Eh
Sum of electronic and thermal Free Energies -695.350677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3802 1.4393 -0.3500 4.6239

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4336 -59.4055 -79.7216 7.2178 0.5966 2.6373

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