GENERAL INFO

Title: 000119163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 5 O 4
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: -846.843670748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8438 -3.4833 -0.8234 12.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1789 -90.7810 -104.6557 6.2318 8.6773 -5.1650

JOB |

Energies

Energy Value Units
SCF Done: -846.843661048 Eh
Zero-point correction 0.200235 Eh
Thermal correction to Energy 0.216337 Eh
Thermal correction to Enthalpy 0.217281 Eh
Thermal correction to Gibbs Free Energy 0.151871 Eh
Sum of electronic and zero-point Energies -846.643426 Eh
Sum of electronic and thermal Energies -846.627324 Eh
Sum of electronic and thermal Enthalpies -846.626380 Eh
Sum of electronic and thermal Free Energies -846.691790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.0623 -0.1466 2.7498 12.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4634 -103.4031 -88.8323 9.1283 -3.6927 -0.6032

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