GENERAL INFO

Title: 000005921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3973
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: -342.642931636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7345 4.5582 0.7875 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5223 -48.8402 -42.9656 -1.5489 -0.1705 -2.7470

JOB |

Energies

Energy Value Units
SCF Done: -342.642946785 Eh
Zero-point correction 0.143194 Eh
Thermal correction to Energy 0.151844 Eh
Thermal correction to Enthalpy 0.152788 Eh
Thermal correction to Gibbs Free Energy 0.109645 Eh
Sum of electronic and zero-point Energies -342.499752 Eh
Sum of electronic and thermal Energies -342.491103 Eh
Sum of electronic and thermal Enthalpies -342.490159 Eh
Sum of electronic and thermal Free Energies -342.533302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7504 -4.5714 0.6904 4.6837

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5025 -49.7497 -42.1335 1.6126 -0.2712 0.1558

Report data Creative Commons License
This HTML file Creative Commons License