GENERAL INFO

Title: 000154435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -1003.87370651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8935 9.0073 0.0012 9.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8466 -110.1256 -121.2509 -2.3546 0.0154 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -1003.87370563 Eh
Zero-point correction 0.230886 Eh
Thermal correction to Energy 0.247090 Eh
Thermal correction to Enthalpy 0.248034 Eh
Thermal correction to Gibbs Free Energy 0.186660 Eh
Sum of electronic and zero-point Energies -1003.642820 Eh
Sum of electronic and thermal Energies -1003.626616 Eh
Sum of electronic and thermal Enthalpies -1003.625672 Eh
Sum of electronic and thermal Free Energies -1003.687045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9400 9.0025 0.0012 9.0515

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8803 -109.5820 -121.2508 -2.4026 0.0154 0.0003

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