GENERAL INFO

Title: 000279815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N3O7
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: -1116.24653729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3311 -3.6708 -2.9482 9.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4464 -137.4900 -122.1016 6.2250 -7.0455 5.1494

JOB |

Energies

Energy Value Units
SCF Done: -1116.24653233 Eh
Zero-point correction 0.243369 Eh
Thermal correction to Energy 0.264465 Eh
Thermal correction to Enthalpy 0.265409 Eh
Thermal correction to Gibbs Free Energy 0.190296 Eh
Sum of electronic and zero-point Energies -1116.003163 Eh
Sum of electronic and thermal Energies -1115.982067 Eh
Sum of electronic and thermal Enthalpies -1115.981123 Eh
Sum of electronic and thermal Free Energies -1116.056237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7721 -2.4221 -2.9579 9.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9988 -139.2263 -119.6640 7.4921 -5.4634 -1.2057

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