GENERAL INFO

Title: 000074495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42130
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: -1018.69416171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3580 -0.8238 0.0201 0.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.5964 -110.7702 -120.6976 -8.6128 0.8679 -0.4486

JOB |

Energies

Energy Value Units
SCF Done: -1018.69415843 Eh
Zero-point correction 0.198146 Eh
Thermal correction to Energy 0.214378 Eh
Thermal correction to Enthalpy 0.215323 Eh
Thermal correction to Gibbs Free Energy 0.152113 Eh
Sum of electronic and zero-point Energies -1018.496013 Eh
Sum of electronic and thermal Energies -1018.479780 Eh
Sum of electronic and thermal Enthalpies -1018.478836 Eh
Sum of electronic and thermal Free Energies -1018.542046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3546 -0.8252 -0.0227 0.8985

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.6748 -110.7140 -120.7144 -8.2462 0.0016 0.0525

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