GENERAL INFO

Title: 000077079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48284
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: -342.698025149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7762 -2.0823 1.1751 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.0208 -44.1602 -43.9674 -1.2856 0.4100 2.7650

JOB |

Energies

Energy Value Units
SCF Done: -342.698028299 Eh
Zero-point correction 0.145111 Eh
Thermal correction to Energy 0.154082 Eh
Thermal correction to Enthalpy 0.155026 Eh
Thermal correction to Gibbs Free Energy 0.110919 Eh
Sum of electronic and zero-point Energies -342.552917 Eh
Sum of electronic and thermal Energies -342.543946 Eh
Sum of electronic and thermal Enthalpies -342.543002 Eh
Sum of electronic and thermal Free Energies -342.587109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6880 -2.4175 0.0395 2.5138

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1102 -46.9154 -41.6866 -1.4123 -0.0648 1.0665

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