GENERAL INFO

Title: 000267808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O7
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: -1094.32982958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3078 2.6343 2.5818 4.3510

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1517 -130.5209 -108.7410 -8.2239 20.5507 8.0802

JOB |

Energies

Energy Value Units
SCF Done: -1094.32977397 Eh
Zero-point correction 0.231268 Eh
Thermal correction to Energy 0.250116 Eh
Thermal correction to Enthalpy 0.251060 Eh
Thermal correction to Gibbs Free Energy 0.182811 Eh
Sum of electronic and zero-point Energies -1094.098506 Eh
Sum of electronic and thermal Energies -1094.079658 Eh
Sum of electronic and thermal Enthalpies -1094.078714 Eh
Sum of electronic and thermal Free Energies -1094.146963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3731 2.2663 2.8567 4.3507

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9602 -131.4443 -106.5902 -10.9670 19.2052 5.1711

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