GENERAL INFO

Title: 000122622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91850
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: -962.286524430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6587 -4.5272 -1.3291 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4143 -111.5923 -108.6151 2.9082 9.7615 -2.9506

JOB |

Energies

Energy Value Units
SCF Done: -962.286581664 Eh
Zero-point correction 0.240809 Eh
Thermal correction to Energy 0.259090 Eh
Thermal correction to Enthalpy 0.260034 Eh
Thermal correction to Gibbs Free Energy 0.192667 Eh
Sum of electronic and zero-point Energies -962.045772 Eh
Sum of electronic and thermal Energies -962.027492 Eh
Sum of electronic and thermal Enthalpies -962.026547 Eh
Sum of electronic and thermal Free Energies -962.093915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4918 4.5176 1.5427 5.0014

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9533 -112.1783 -108.4897 -1.6443 -9.3037 -2.9649

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