GENERAL INFO

Title: 000073132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 O 6
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: -1057.23171524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4476 3.7433 4.4202 6.7407

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3862 -106.2488 -111.3880 -15.1050 -0.0554 -4.1458

JOB |

Energies

Energy Value Units
SCF Done: -1057.23172246 Eh
Zero-point correction 0.230104 Eh
Thermal correction to Energy 0.250063 Eh
Thermal correction to Enthalpy 0.251007 Eh
Thermal correction to Gibbs Free Energy 0.177653 Eh
Sum of electronic and zero-point Energies -1057.001619 Eh
Sum of electronic and thermal Energies -1056.981660 Eh
Sum of electronic and thermal Enthalpies -1056.980715 Eh
Sum of electronic and thermal Free Energies -1057.054069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6641 -3.7012 4.2789 6.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0362 -106.2705 -111.4340 -15.8832 -2.6449 2.9339

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