GENERAL INFO

Title: 000099481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 6 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: -1468.93460155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0165 10.1731 -0.0045 10.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7737 -157.3716 -170.4436 -0.0818 -0.1369 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -1468.93460165 Eh
Zero-point correction 0.272882 Eh
Thermal correction to Energy 0.297284 Eh
Thermal correction to Enthalpy 0.298228 Eh
Thermal correction to Gibbs Free Energy 0.214063 Eh
Sum of electronic and zero-point Energies -1468.661719 Eh
Sum of electronic and thermal Energies -1468.637318 Eh
Sum of electronic and thermal Enthalpies -1468.636373 Eh
Sum of electronic and thermal Free Energies -1468.720538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0069 10.1730 -0.0249 10.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.7737 -157.1335 -170.4436 -0.0327 -0.1548 -0.0365

Report data Creative Commons License
This HTML file Creative Commons License