GENERAL INFO

Title: 000133149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 8 N 4 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: -1018.68297133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8554 2.4667 2.9637 7.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1923 -119.9528 -118.4435 -5.9861 -6.4195 1.9062

JOB |

Energies

Energy Value Units
SCF Done: -1018.68293641 Eh
Zero-point correction 0.194417 Eh
Thermal correction to Energy 0.211995 Eh
Thermal correction to Enthalpy 0.212939 Eh
Thermal correction to Gibbs Free Energy 0.145786 Eh
Sum of electronic and zero-point Energies -1018.488519 Eh
Sum of electronic and thermal Energies -1018.470942 Eh
Sum of electronic and thermal Enthalpies -1018.469998 Eh
Sum of electronic and thermal Free Energies -1018.537151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6406 -4.2045 0.2963 7.8654

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3086 -115.8450 -121.1463 -8.0002 -0.0990 -1.2411

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