GENERAL INFO

Title: 000075602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 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: -418.965522502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.0042 0.0035 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1439 -51.5476 -49.2978 16.1472 0.2659 -3.7783

JOB |

Energies

Energy Value Units
SCF Done: -418.965496821 Eh
Zero-point correction 0.170884 Eh
Thermal correction to Energy 0.181767 Eh
Thermal correction to Enthalpy 0.182711 Eh
Thermal correction to Gibbs Free Energy 0.133023 Eh
Sum of electronic and zero-point Energies -418.794613 Eh
Sum of electronic and thermal Energies -418.783730 Eh
Sum of electronic and thermal Enthalpies -418.782786 Eh
Sum of electronic and thermal Free Energies -418.832474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0073 0.0039 0.0039 0.0091

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.8018 -51.1900 -49.9978 15.9380 1.7897 -3.8488

Report data Creative Commons License
This HTML file Creative Commons License