GENERAL INFO

Title: 000152536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 N 5 O 8
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: -1412.49601250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9548 4.4087 -2.5482 5.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.8080 -149.3477 -152.2480 5.7244 -4.3197 -0.1857

JOB |

Energies

Energy Value Units
SCF Done: -1412.49601122 Eh
Zero-point correction 0.230448 Eh
Thermal correction to Energy 0.254256 Eh
Thermal correction to Enthalpy 0.255200 Eh
Thermal correction to Gibbs Free Energy 0.172294 Eh
Sum of electronic and zero-point Energies -1412.265563 Eh
Sum of electronic and thermal Energies -1412.241755 Eh
Sum of electronic and thermal Enthalpies -1412.240811 Eh
Sum of electronic and thermal Free Energies -1412.323718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0955 4.4397 2.3765 5.4543

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1035 -149.3588 -151.4184 -4.9784 -2.1840 0.8730

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