GENERAL INFO

Title: 000182108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -774.966792660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9532 6.8248 -2.7102 7.5986

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8938 -89.0058 -98.1822 6.1865 -2.6573 7.8698

JOB |

Energies

Energy Value Units
SCF Done: -774.966786204 Eh
Zero-point correction 0.238413 Eh
Thermal correction to Energy 0.252410 Eh
Thermal correction to Enthalpy 0.253354 Eh
Thermal correction to Gibbs Free Energy 0.197970 Eh
Sum of electronic and zero-point Energies -774.728373 Eh
Sum of electronic and thermal Energies -774.714376 Eh
Sum of electronic and thermal Enthalpies -774.713432 Eh
Sum of electronic and thermal Free Energies -774.768816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3532 6.9764 2.6897 7.5984

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9618 -90.7286 -98.3517 -7.1167 -2.1754 -8.4973

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