GENERAL INFO

Title: 000163651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 N 3 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: -777.786928578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5990 0.8534 -0.0005 6.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1455 -109.9157 -92.3184 14.5236 0.0029 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -777.786924692 Eh
Zero-point correction 0.223915 Eh
Thermal correction to Energy 0.239761 Eh
Thermal correction to Enthalpy 0.240705 Eh
Thermal correction to Gibbs Free Energy 0.180553 Eh
Sum of electronic and zero-point Energies -777.563010 Eh
Sum of electronic and thermal Energies -777.547164 Eh
Sum of electronic and thermal Enthalpies -777.546220 Eh
Sum of electronic and thermal Free Energies -777.606372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5861 0.9478 -0.0014 6.6540

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6899 -110.3805 -92.3184 -14.4452 0.0047 -0.0014

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