GENERAL INFO

Title: 000223763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O7
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: -1039.25820960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0061 -1.1453 2.3750 2.6368

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0700 -109.3678 -114.0676 -0.0158 0.0179 -6.4665

JOB |

Energies

Energy Value Units
SCF Done: -1039.25824336 Eh
Zero-point correction 0.216415 Eh
Thermal correction to Energy 0.235046 Eh
Thermal correction to Enthalpy 0.235990 Eh
Thermal correction to Gibbs Free Energy 0.165083 Eh
Sum of electronic and zero-point Energies -1039.041828 Eh
Sum of electronic and thermal Energies -1039.023197 Eh
Sum of electronic and thermal Enthalpies -1039.022253 Eh
Sum of electronic and thermal Free Energies -1039.093160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -1.2225 2.3361 2.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0694 -109.0684 -114.5766 0.0084 -0.0019 -6.1608

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