GENERAL INFO

Title: 000235795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N2O8
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: -982.755446757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7949 -4.1718 -0.7324 4.6002

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6698 -102.7071 -111.8968 2.5639 -0.0936 -0.5567

JOB |

Energies

Energy Value Units
SCF Done: -982.755452314 Eh
Zero-point correction 0.187696 Eh
Thermal correction to Energy 0.205462 Eh
Thermal correction to Enthalpy 0.206406 Eh
Thermal correction to Gibbs Free Energy 0.138692 Eh
Sum of electronic and zero-point Energies -982.567756 Eh
Sum of electronic and thermal Energies -982.549991 Eh
Sum of electronic and thermal Enthalpies -982.549047 Eh
Sum of electronic and thermal Free Energies -982.616761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5269 2.6120 -1.3780 4.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3135 -92.7555 -109.6861 -5.5275 2.7466 -6.2630

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