GENERAL INFO

Title: 000161930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1081.22407779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8334 -0.2916 0.7274 3.9127

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7476 -124.9617 -137.9145 -35.2172 -12.5767 -8.5626

JOB |

Energies

Energy Value Units
SCF Done: -1081.22408007 Eh
Zero-point correction 0.265571 Eh
Thermal correction to Energy 0.285014 Eh
Thermal correction to Enthalpy 0.285958 Eh
Thermal correction to Gibbs Free Energy 0.215475 Eh
Sum of electronic and zero-point Energies -1080.958509 Eh
Sum of electronic and thermal Energies -1080.939066 Eh
Sum of electronic and thermal Enthalpies -1080.938122 Eh
Sum of electronic and thermal Free Energies -1081.008605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7774 0.0755 -1.0139 3.9118

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2453 -126.4012 -134.1632 36.8580 5.8028 -7.7166

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