GENERAL INFO

Title: 000016642
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12276
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: -1006.44526932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3625 -4.6848 -3.9520 6.1398

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0296 -121.4968 -126.9834 5.2871 13.8517 -7.2584

JOB |

Energies

Energy Value Units
SCF Done: -1006.44524731 Eh
Zero-point correction 0.275719 Eh
Thermal correction to Energy 0.295918 Eh
Thermal correction to Enthalpy 0.296862 Eh
Thermal correction to Gibbs Free Energy 0.225065 Eh
Sum of electronic and zero-point Energies -1006.169528 Eh
Sum of electronic and thermal Energies -1006.149329 Eh
Sum of electronic and thermal Enthalpies -1006.148385 Eh
Sum of electronic and thermal Free Energies -1006.220183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1152 4.8998 3.5276 6.1397

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8549 -121.3492 -123.9311 -5.3732 -13.2683 -5.7734

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