GENERAL INFO

Title: 000211172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126509
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: -417.827533538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6705 0.6462 0.9746 1.3480

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.7700 -52.9511 -47.7370 4.8560 -2.5365 0.3417

JOB |

Energies

Energy Value Units
SCF Done: -417.827576768 Eh
Zero-point correction 0.147952 Eh
Thermal correction to Energy 0.157625 Eh
Thermal correction to Enthalpy 0.158569 Eh
Thermal correction to Gibbs Free Energy 0.114061 Eh
Sum of electronic and zero-point Energies -417.679625 Eh
Sum of electronic and thermal Energies -417.669952 Eh
Sum of electronic and thermal Enthalpies -417.669008 Eh
Sum of electronic and thermal Free Energies -417.713516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6633 0.4078 1.1000 1.3477

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1621 -53.4316 -48.1306 4.4227 -0.9320 -0.9413

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