GENERAL INFO

Title: 000005604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 4 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: -946.286826916 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5179 4.7222 -1.8278 6.7861

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9187 -99.9363 -111.2862 6.2944 -7.7310 6.8994

JOB |

Energies

Energy Value Units
SCF Done: -946.286785307 Eh
Zero-point correction 0.255223 Eh
Thermal correction to Energy 0.272330 Eh
Thermal correction to Enthalpy 0.273274 Eh
Thermal correction to Gibbs Free Energy 0.209574 Eh
Sum of electronic and zero-point Energies -946.031562 Eh
Sum of electronic and thermal Energies -946.014456 Eh
Sum of electronic and thermal Enthalpies -946.013511 Eh
Sum of electronic and thermal Free Energies -946.077211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4408 -4.9648 -1.2975 6.7863

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0439 -101.4693 -109.5917 7.7561 8.7035 -7.4845

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