GENERAL INFO

Title: 000157044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 2 O 2
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: -417.775543872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7018 -0.1819 3.8932 4.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1708 -47.3943 -47.3243 0.7414 -0.0911 -0.3711

JOB |

Energies

Energy Value Units
SCF Done: -417.775564195 Eh
Zero-point correction 0.147541 Eh
Thermal correction to Energy 0.157457 Eh
Thermal correction to Enthalpy 0.158401 Eh
Thermal correction to Gibbs Free Energy 0.111145 Eh
Sum of electronic and zero-point Energies -417.628024 Eh
Sum of electronic and thermal Energies -417.618107 Eh
Sum of electronic and thermal Enthalpies -417.617163 Eh
Sum of electronic and thermal Free Energies -417.664420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9169 1.9051 3.2175 4.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7986 -46.7087 -47.3255 -1.1733 -1.0193 0.6020

Report data Creative Commons License
This HTML file Creative Commons License