GENERAL INFO

Title: 000037203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -815.876256214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2031 -0.0339 -0.1295 2.2072

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5554 -107.7779 -96.6850 -5.4117 -2.4255 3.0721

JOB |

Energies

Energy Value Units
SCF Done: -815.876295853 Eh
Zero-point correction 0.231814 Eh
Thermal correction to Energy 0.248399 Eh
Thermal correction to Enthalpy 0.249343 Eh
Thermal correction to Gibbs Free Energy 0.186947 Eh
Sum of electronic and zero-point Energies -815.644482 Eh
Sum of electronic and thermal Energies -815.627897 Eh
Sum of electronic and thermal Enthalpies -815.626953 Eh
Sum of electronic and thermal Free Energies -815.689349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1813 -0.3363 -0.0301 2.2073

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5835 -101.6335 -100.6904 10.6166 2.9272 -5.4973

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