GENERAL INFO

Title: 000040083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1006.25500483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4616 -10.2156 -2.1805 10.7319

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9990 -136.6267 -123.0808 -4.1313 -6.0825 -3.2522

JOB |

Energies

Energy Value Units
SCF Done: -1006.25497633 Eh
Zero-point correction 0.276657 Eh
Thermal correction to Energy 0.294900 Eh
Thermal correction to Enthalpy 0.295844 Eh
Thermal correction to Gibbs Free Energy 0.229788 Eh
Sum of electronic and zero-point Energies -1005.978319 Eh
Sum of electronic and thermal Energies -1005.960076 Eh
Sum of electronic and thermal Enthalpies -1005.959132 Eh
Sum of electronic and thermal Free Energies -1006.025189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6198 -10.0730 -0.7753 10.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3271 -135.0381 -122.6587 9.0480 -4.0013 -2.3833

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