GENERAL INFO

Title: 000148648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80102
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: -1006.33149282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7366 0.1719 -1.7652 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5882 -103.0549 -124.3357 -17.6496 4.0194 -3.3616

JOB |

Energies

Energy Value Units
SCF Done: -1006.33151625 Eh
Zero-point correction 0.273481 Eh
Thermal correction to Energy 0.293883 Eh
Thermal correction to Enthalpy 0.294827 Eh
Thermal correction to Gibbs Free Energy 0.221304 Eh
Sum of electronic and zero-point Energies -1006.058035 Eh
Sum of electronic and thermal Energies -1006.037633 Eh
Sum of electronic and thermal Enthalpies -1006.036689 Eh
Sum of electronic and thermal Free Energies -1006.110212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7237 -0.2738 1.7644 2.4818

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2514 -108.9944 -123.2046 18.3559 7.0205 4.7827

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