GENERAL INFO

Title: 000208623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1100.89172243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4875 1.0379 -0.4838 1.2445

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0472 -135.8995 -129.6575 11.1496 -4.4495 -18.3166

JOB |

Energies

Energy Value Units
SCF Done: -1100.89168508 Eh
Zero-point correction 0.321004 Eh
Thermal correction to Energy 0.342843 Eh
Thermal correction to Enthalpy 0.343787 Eh
Thermal correction to Gibbs Free Energy 0.269140 Eh
Sum of electronic and zero-point Energies -1100.570681 Eh
Sum of electronic and thermal Energies -1100.548842 Eh
Sum of electronic and thermal Enthalpies -1100.547898 Eh
Sum of electronic and thermal Free Energies -1100.622545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6842 -0.9260 -0.4745 1.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8793 -131.6564 -129.0606 14.0125 1.6207 19.2575

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