GENERAL INFO

Title: 000197307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 4
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: -892.088788903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3387 2.6611 2.5704 5.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7349 -102.3476 -105.5616 7.6151 -4.0583 0.9715

JOB |

Energies

Energy Value Units
SCF Done: -892.088775676 Eh
Zero-point correction 0.256571 Eh
Thermal correction to Energy 0.274293 Eh
Thermal correction to Enthalpy 0.275237 Eh
Thermal correction to Gibbs Free Energy 0.209933 Eh
Sum of electronic and zero-point Energies -891.832204 Eh
Sum of electronic and thermal Energies -891.814483 Eh
Sum of electronic and thermal Enthalpies -891.813539 Eh
Sum of electronic and thermal Free Energies -891.878842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2325 3.0317 -2.3248 5.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4240 -102.4345 -105.3284 -7.9199 -4.2917 -0.6058

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