GENERAL INFO

Title: 000088893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -947.517887059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2094 -1.2133 -2.7021 3.6952

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4630 -131.9259 -111.3484 1.0145 -10.1296 6.8611

JOB |

Energies

Energy Value Units
SCF Done: -947.517837987 Eh
Zero-point correction 0.277018 Eh
Thermal correction to Energy 0.295064 Eh
Thermal correction to Enthalpy 0.296008 Eh
Thermal correction to Gibbs Free Energy 0.227662 Eh
Sum of electronic and zero-point Energies -947.240820 Eh
Sum of electronic and thermal Energies -947.222774 Eh
Sum of electronic and thermal Enthalpies -947.221830 Eh
Sum of electronic and thermal Free Energies -947.290176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1808 -0.7405 2.8893 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6377 -133.7669 -109.6607 -2.9978 -9.3589 -2.8109

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