GENERAL INFO

Title: 000280474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176566
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: -417.753523324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0390 -0.0015 -1.0567 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3225 -49.5995 -48.8467 -3.1640 -3.0215 -1.4205

JOB |

Energies

Energy Value Units
SCF Done: -417.753499024 Eh
Zero-point correction 0.144559 Eh
Thermal correction to Energy 0.154201 Eh
Thermal correction to Enthalpy 0.155145 Eh
Thermal correction to Gibbs Free Energy 0.110275 Eh
Sum of electronic and zero-point Energies -417.608940 Eh
Sum of electronic and thermal Energies -417.599298 Eh
Sum of electronic and thermal Enthalpies -417.598354 Eh
Sum of electronic and thermal Free Energies -417.643224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1384 -0.5520 0.0016 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8931 -50.8681 -47.4978 4.4548 0.0004 -0.0020

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