GENERAL INFO

Title: 000148524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 6 O 9
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: -1542.76737502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1503 -1.4028 -0.3299 4.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4012 -169.4405 -201.8983 3.2157 -2.7744 0.3165

JOB |

Energies

Energy Value Units
SCF Done: -1542.76734088 Eh
Zero-point correction 0.249609 Eh
Thermal correction to Energy 0.275618 Eh
Thermal correction to Enthalpy 0.276562 Eh
Thermal correction to Gibbs Free Energy 0.189911 Eh
Sum of electronic and zero-point Energies -1542.517731 Eh
Sum of electronic and thermal Energies -1542.491723 Eh
Sum of electronic and thermal Enthalpies -1542.490779 Eh
Sum of electronic and thermal Free Energies -1542.577429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1460 -0.3859 1.4003 4.3930

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6691 -201.4211 -169.8694 -2.2952 -3.0263 -3.3667

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