GENERAL INFO

Title: 000269504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H10N2O2
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: -417.821994932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0243 2.5632 0.1347 4.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6405 -47.2955 -49.6221 -0.8747 2.9130 0.6806

JOB |

Energies

Energy Value Units
SCF Done: -417.821998384 Eh
Zero-point correction 0.148164 Eh
Thermal correction to Energy 0.158038 Eh
Thermal correction to Enthalpy 0.158982 Eh
Thermal correction to Gibbs Free Energy 0.111920 Eh
Sum of electronic and zero-point Energies -417.673835 Eh
Sum of electronic and thermal Energies -417.663961 Eh
Sum of electronic and thermal Enthalpies -417.663016 Eh
Sum of electronic and thermal Free Energies -417.710078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0685 -2.4488 0.4799 4.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7070 -47.5860 -49.3051 -0.8218 -1.7904 -0.1367

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