GENERAL INFO

Title: 000073478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 N 4 O 5
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: -906.061201166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2571 1.1128 3.3828 5.5502

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9504 -85.8291 -97.7349 -22.9471 10.5630 -4.4785

JOB |

Energies

Energy Value Units
SCF Done: -906.061226411 Eh
Zero-point correction 0.218550 Eh
Thermal correction to Energy 0.235099 Eh
Thermal correction to Enthalpy 0.236043 Eh
Thermal correction to Gibbs Free Energy 0.172606 Eh
Sum of electronic and zero-point Energies -905.842677 Eh
Sum of electronic and thermal Energies -905.826127 Eh
Sum of electronic and thermal Enthalpies -905.825183 Eh
Sum of electronic and thermal Free Energies -905.888620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1190 2.7017 2.5566 5.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8672 -96.6901 -97.0438 -26.9728 14.4961 -3.1253

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