GENERAL INFO

Title: 000044139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28945
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: -1006.37483871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5369 -2.6668 1.4985 3.9741

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7758 -123.2531 -119.5586 -11.9834 2.1305 -1.1866

JOB |

Energies

Energy Value Units
SCF Done: -1006.37483514 Eh
Zero-point correction 0.274961 Eh
Thermal correction to Energy 0.295316 Eh
Thermal correction to Enthalpy 0.296261 Eh
Thermal correction to Gibbs Free Energy 0.224313 Eh
Sum of electronic and zero-point Energies -1006.099874 Eh
Sum of electronic and thermal Energies -1006.079519 Eh
Sum of electronic and thermal Enthalpies -1006.078574 Eh
Sum of electronic and thermal Free Energies -1006.150522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4303 3.0609 -0.7169 3.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9848 -122.0911 -120.3620 13.3806 1.1031 -1.9722

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