GENERAL INFO

Title: 000219584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20N2O4
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: -802.433678336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2570 2.1091 0.4781 2.5014

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0709 -97.1890 -95.6903 0.0635 -1.3881 -4.4865

JOB |

Energies

Energy Value Units
SCF Done: -802.433627589 Eh
Zero-point correction 0.300696 Eh
Thermal correction to Energy 0.319187 Eh
Thermal correction to Enthalpy 0.320131 Eh
Thermal correction to Gibbs Free Energy 0.252218 Eh
Sum of electronic and zero-point Energies -802.132932 Eh
Sum of electronic and thermal Energies -802.114441 Eh
Sum of electronic and thermal Enthalpies -802.113496 Eh
Sum of electronic and thermal Free Energies -802.181409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4485 -2.0040 0.3726 2.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5916 -97.4054 -95.1523 -0.1264 1.5884 4.1259

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