GENERAL INFO

Title: 000276757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174497
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: -417.825707066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5942 2.9697 0.3789 4.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3993 -45.8396 -50.3926 -1.2830 2.3483 1.4067

JOB |

Energies

Energy Value Units
SCF Done: -417.825739145 Eh
Zero-point correction 0.147530 Eh
Thermal correction to Energy 0.157418 Eh
Thermal correction to Enthalpy 0.158363 Eh
Thermal correction to Gibbs Free Energy 0.112627 Eh
Sum of electronic and zero-point Energies -417.678209 Eh
Sum of electronic and thermal Energies -417.668321 Eh
Sum of electronic and thermal Enthalpies -417.667377 Eh
Sum of electronic and thermal Free Energies -417.713112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5655 -2.9230 0.7891 4.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7657 -46.1309 -50.1968 -1.5732 -1.4165 -0.9842

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