GENERAL INFO

Title: 000235149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137696
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: -417.849577443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0347 0.6985 -0.4242 1.3185

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6688 -51.0837 -47.5249 0.2273 -0.0691 1.9685

JOB |

Energies

Energy Value Units
SCF Done: -417.849589552 Eh
Zero-point correction 0.148857 Eh
Thermal correction to Energy 0.158849 Eh
Thermal correction to Enthalpy 0.159793 Eh
Thermal correction to Gibbs Free Energy 0.113741 Eh
Sum of electronic and zero-point Energies -417.700732 Eh
Sum of electronic and thermal Energies -417.690741 Eh
Sum of electronic and thermal Enthalpies -417.689797 Eh
Sum of electronic and thermal Free Energies -417.735849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9460 -0.7322 0.5547 1.3186

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6812 -50.2940 -48.5303 0.7155 -0.1009 2.6164

Report data Creative Commons License
This HTML file Creative Commons License