GENERAL INFO

Title: 000066082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 1
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: -342.720060526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5076 3.1575 -1.3566 3.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0491 -43.9456 -43.2895 -7.6236 -2.4836 -0.5617

JOB |

Energies

Energy Value Units
SCF Done: -342.720063413 Eh
Zero-point correction 0.145286 Eh
Thermal correction to Energy 0.154324 Eh
Thermal correction to Enthalpy 0.155268 Eh
Thermal correction to Gibbs Free Energy 0.110677 Eh
Sum of electronic and zero-point Energies -342.574777 Eh
Sum of electronic and thermal Energies -342.565739 Eh
Sum of electronic and thermal Enthalpies -342.564795 Eh
Sum of electronic and thermal Free Energies -342.609386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5521 -3.2695 1.0359 3.4738

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2970 -44.3717 -43.4374 7.7458 3.1209 -0.4842

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