GENERAL INFO

Title: 000013730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9787
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: -887.173877926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5790 -2.4868 -2.6824 3.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1920 -103.7965 -101.6918 -3.5961 11.3942 7.8084

JOB |

Energies

Energy Value Units
SCF Done: -887.173823155 Eh
Zero-point correction 0.239229 Eh
Thermal correction to Energy 0.255307 Eh
Thermal correction to Enthalpy 0.256252 Eh
Thermal correction to Gibbs Free Energy 0.194467 Eh
Sum of electronic and zero-point Energies -886.934594 Eh
Sum of electronic and thermal Energies -886.918516 Eh
Sum of electronic and thermal Enthalpies -886.917572 Eh
Sum of electronic and thermal Free Energies -886.979356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2993 -2.0182 -3.0911 3.7037

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1125 -107.0175 -98.2004 -6.2826 9.1926 6.9077

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