GENERAL INFO

Title: 000240115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O6
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: -1041.03438370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2337 1.8103 -0.1590 2.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3121 -136.0073 -120.7619 2.3366 6.8526 -1.1541

JOB |

Energies

Energy Value Units
SCF Done: -1041.03432275 Eh
Zero-point correction 0.239475 Eh
Thermal correction to Energy 0.259381 Eh
Thermal correction to Enthalpy 0.260325 Eh
Thermal correction to Gibbs Free Energy 0.191341 Eh
Sum of electronic and zero-point Energies -1040.794848 Eh
Sum of electronic and thermal Energies -1040.774942 Eh
Sum of electronic and thermal Enthalpies -1040.773998 Eh
Sum of electronic and thermal Free Energies -1040.842982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2180 -1.7406 -0.5867 2.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6225 -135.9512 -119.6921 3.3910 -6.1106 -1.3075

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