GENERAL INFO

Title: 000253619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O7
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: -1207.30176679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1221 4.1297 2.9439 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1496 -150.5901 -134.6143 -7.3323 10.8796 -9.1118

JOB |

Energies

Energy Value Units
SCF Done: -1207.30166036 Eh
Zero-point correction 0.226850 Eh
Thermal correction to Energy 0.247016 Eh
Thermal correction to Enthalpy 0.247960 Eh
Thermal correction to Gibbs Free Energy 0.173020 Eh
Sum of electronic and zero-point Energies -1207.074810 Eh
Sum of electronic and thermal Energies -1207.054644 Eh
Sum of electronic and thermal Enthalpies -1207.053700 Eh
Sum of electronic and thermal Free Energies -1207.128640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9722 -0.2493 -2.6425 6.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3954 -157.5929 -133.1818 -0.0547 -13.5074 1.8559

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