GENERAL INFO

Title: 000000636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 5 O 3
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: -887.183318767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5423 -2.6212 -2.9028 4.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8720 -105.4873 -108.7939 -2.7494 -14.4759 -6.2296

JOB |

Energies

Energy Value Units
SCF Done: -887.183266108 Eh
Zero-point correction 0.239808 Eh
Thermal correction to Energy 0.255625 Eh
Thermal correction to Enthalpy 0.256569 Eh
Thermal correction to Gibbs Free Energy 0.195686 Eh
Sum of electronic and zero-point Energies -886.943458 Eh
Sum of electronic and thermal Energies -886.927641 Eh
Sum of electronic and thermal Enthalpies -886.926697 Eh
Sum of electronic and thermal Free Energies -886.987580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6837 3.5146 1.4857 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3314 -110.9208 -104.9260 6.9686 11.1674 -6.0610

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