GENERAL INFO

Title: 000259849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159926
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H16N2O7
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: -987.469099990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2411 3.1562 -2.2766 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2074 -114.7966 -105.5170 5.7909 -8.4682 -1.1929

JOB |

Energies

Energy Value Units
SCF Done: -987.469054986 Eh
Zero-point correction 0.266447 Eh
Thermal correction to Energy 0.285608 Eh
Thermal correction to Enthalpy 0.286552 Eh
Thermal correction to Gibbs Free Energy 0.218080 Eh
Sum of electronic and zero-point Energies -987.202608 Eh
Sum of electronic and thermal Energies -987.183447 Eh
Sum of electronic and thermal Enthalpies -987.182503 Eh
Sum of electronic and thermal Free Energies -987.250975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3358 -3.5269 -1.5690 4.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5843 -113.4703 -106.3849 8.7658 6.3099 3.4731

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