GENERAL INFO

Title: 000278757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O6
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: -1079.24668903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1717 1.3660 0.9681 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5180 -112.9569 -122.3839 -2.4689 2.6279 -0.3838

JOB |

Energies

Energy Value Units
SCF Done: -1079.24667946 Eh
Zero-point correction 0.251133 Eh
Thermal correction to Energy 0.269476 Eh
Thermal correction to Enthalpy 0.270420 Eh
Thermal correction to Gibbs Free Energy 0.203659 Eh
Sum of electronic and zero-point Energies -1078.995546 Eh
Sum of electronic and thermal Energies -1078.977203 Eh
Sum of electronic and thermal Enthalpies -1078.976259 Eh
Sum of electronic and thermal Free Energies -1079.043021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2469 -1.3761 0.5251 4.4951

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7897 -119.4113 -116.0930 -2.9152 -3.7320 -4.6461

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