GENERAL INFO

Title: 000289699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183186
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14N4O8
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: -1589.14573227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0158 0.4590 -0.0201 0.4597

Quadrupole moment

XX YY ZZ XY XZ YZ
-343.9491 -179.8074 -195.3766 -0.4689 -84.7287 -0.2059

JOB |

Energies

Energy Value Units
SCF Done: -1589.14573536 Eh
Zero-point correction 0.317048 Eh
Thermal correction to Energy 0.346532 Eh
Thermal correction to Enthalpy 0.347476 Eh
Thermal correction to Gibbs Free Energy 0.245809 Eh
Sum of electronic and zero-point Energies -1588.828688 Eh
Sum of electronic and thermal Energies -1588.799204 Eh
Sum of electronic and thermal Enthalpies -1588.798259 Eh
Sum of electronic and thermal Free Energies -1588.899927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0133 0.4590 -0.0254 0.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-367.1548 -179.7885 -172.1753 -0.4887 -56.5118 0.0346

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