GENERAL INFO

Title: 000161219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 5 O 1
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: -738.081845432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6356 -0.9919 -0.5085 6.7286

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5582 -84.7689 -98.3204 -12.1327 -2.1472 -3.2594

JOB |

Energies

Energy Value Units
SCF Done: -738.081836405 Eh
Zero-point correction 0.251218 Eh
Thermal correction to Energy 0.267342 Eh
Thermal correction to Enthalpy 0.268286 Eh
Thermal correction to Gibbs Free Energy 0.205908 Eh
Sum of electronic and zero-point Energies -737.830619 Eh
Sum of electronic and thermal Energies -737.814494 Eh
Sum of electronic and thermal Enthalpies -737.813550 Eh
Sum of electronic and thermal Free Energies -737.875928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6134 1.0270 -0.6924 6.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8484 -84.8567 -98.4816 -12.0905 1.2591 3.3198

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