GENERAL INFO

Title: 000133781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: -1005.15102530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6703 -1.1224 0.1283 2.0165

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3616 -128.4742 -118.1635 16.1666 4.6162 2.7616

JOB |

Energies

Energy Value Units
SCF Done: -1005.15097367 Eh
Zero-point correction 0.252188 Eh
Thermal correction to Energy 0.271334 Eh
Thermal correction to Enthalpy 0.272278 Eh
Thermal correction to Gibbs Free Energy 0.200422 Eh
Sum of electronic and zero-point Energies -1004.898785 Eh
Sum of electronic and thermal Energies -1004.879639 Eh
Sum of electronic and thermal Enthalpies -1004.878695 Eh
Sum of electronic and thermal Free Energies -1004.950552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3717 -1.2028 -0.8579 2.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6693 -129.3867 -123.7205 -13.0568 -1.0817 -8.6078

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