GENERAL INFO

Title: 000125833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65760
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: -417.772080686 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3652 -3.5818 2.6347 5.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1216 -49.0367 -43.7937 5.6755 1.9061 1.6850

JOB |

Energies

Energy Value Units
SCF Done: -417.772074749 Eh
Zero-point correction 0.146845 Eh
Thermal correction to Energy 0.155965 Eh
Thermal correction to Enthalpy 0.156909 Eh
Thermal correction to Gibbs Free Energy 0.112125 Eh
Sum of electronic and zero-point Energies -417.625230 Eh
Sum of electronic and thermal Energies -417.616109 Eh
Sum of electronic and thermal Enthalpies -417.615165 Eh
Sum of electronic and thermal Free Energies -417.659950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9197 3.1992 2.5705 5.0365

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8391 -45.5728 -48.0202 2.5352 -5.9686 -2.6756

Report data Creative Commons License
This HTML file Creative Commons License