GENERAL INFO

Title: 000121132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -969.422507155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3439 2.9077 -0.2944 4.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4514 -111.6285 -118.4802 -3.4378 -1.2290 -6.9664

JOB |

Energies

Energy Value Units
SCF Done: -969.422540865 Eh
Zero-point correction 0.294346 Eh
Thermal correction to Energy 0.313008 Eh
Thermal correction to Enthalpy 0.313952 Eh
Thermal correction to Gibbs Free Energy 0.244060 Eh
Sum of electronic and zero-point Energies -969.128195 Eh
Sum of electronic and thermal Energies -969.109533 Eh
Sum of electronic and thermal Enthalpies -969.108589 Eh
Sum of electronic and thermal Free Energies -969.178480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3431 -2.8797 -0.5006 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5513 -108.4204 -121.6920 2.4195 2.2211 -4.1829

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