GENERAL INFO

Title: 000293270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N4O10
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: -1508.58287241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.2555 0.0121 2.2555

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1655 -179.2813 -181.2893 0.0915 11.0505 -0.0092

JOB |

Energies

Energy Value Units
SCF Done: -1508.58288085 Eh
Zero-point correction 0.243876 Eh
Thermal correction to Energy 0.269605 Eh
Thermal correction to Enthalpy 0.270550 Eh
Thermal correction to Gibbs Free Energy 0.184795 Eh
Sum of electronic and zero-point Energies -1508.339005 Eh
Sum of electronic and thermal Energies -1508.313275 Eh
Sum of electronic and thermal Enthalpies -1508.312331 Eh
Sum of electronic and thermal Free Energies -1508.398086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.2462 -0.2002 2.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0003 -179.4268 -181.4373 -0.9498 10.3918 0.1809

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