GENERAL INFO

Title: 000160739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -962.316026634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5775 0.1152 3.6894 4.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4286 -117.3224 -109.2505 16.0096 7.9505 -5.1338

JOB |

Energies

Energy Value Units
SCF Done: -962.316018099 Eh
Zero-point correction 0.243613 Eh
Thermal correction to Energy 0.260589 Eh
Thermal correction to Enthalpy 0.261533 Eh
Thermal correction to Gibbs Free Energy 0.198349 Eh
Sum of electronic and zero-point Energies -962.072405 Eh
Sum of electronic and thermal Energies -962.055429 Eh
Sum of electronic and thermal Enthalpies -962.054485 Eh
Sum of electronic and thermal Free Energies -962.117669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8588 -0.1115 -3.5567 4.0147

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6466 -120.5657 -110.4409 -13.1067 5.8080 7.1667

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