GENERAL INFO

Title: 000240648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4
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: -911.823770804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7262 0.0756 -0.1026 3.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5164 -106.9631 -106.6431 0.9844 0.0553 6.0386

JOB |

Energies

Energy Value Units
SCF Done: -911.823701999 Eh
Zero-point correction 0.233068 Eh
Thermal correction to Energy 0.248774 Eh
Thermal correction to Enthalpy 0.249718 Eh
Thermal correction to Gibbs Free Energy 0.187439 Eh
Sum of electronic and zero-point Energies -911.590634 Eh
Sum of electronic and thermal Energies -911.574928 Eh
Sum of electronic and thermal Enthalpies -911.573984 Eh
Sum of electronic and thermal Free Energies -911.636263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7273 -0.0255 0.0975 3.7287

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0202 -103.7165 -109.8556 -1.0215 -0.4021 -5.2053

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