GENERAL INFO

Title: 000289160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O6
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: -909.915608948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6913 -0.4124 -1.2538 4.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1634 -98.8712 -105.0420 27.1058 -9.1947 -3.6748

JOB |

Energies

Energy Value Units
SCF Done: -909.915619843 Eh
Zero-point correction 0.218536 Eh
Thermal correction to Energy 0.234590 Eh
Thermal correction to Enthalpy 0.235535 Eh
Thermal correction to Gibbs Free Energy 0.174876 Eh
Sum of electronic and zero-point Energies -909.697084 Eh
Sum of electronic and thermal Energies -909.681029 Eh
Sum of electronic and thermal Enthalpies -909.680085 Eh
Sum of electronic and thermal Free Energies -909.740744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6168 0.9655 1.2263 4.8735

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3242 -103.9485 -103.1925 -23.8667 14.5475 -3.8434

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