GENERAL INFO

Title: 000019239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12993
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: -342.698831531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6895 -1.4307 -1.9268 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5334 -42.8509 -45.2091 1.3874 1.9881 -1.8779

JOB |

Energies

Energy Value Units
SCF Done: -342.698827590 Eh
Zero-point correction 0.144733 Eh
Thermal correction to Energy 0.153749 Eh
Thermal correction to Enthalpy 0.154693 Eh
Thermal correction to Gibbs Free Energy 0.110973 Eh
Sum of electronic and zero-point Energies -342.554095 Eh
Sum of electronic and thermal Energies -342.545079 Eh
Sum of electronic and thermal Enthalpies -342.544134 Eh
Sum of electronic and thermal Free Energies -342.587855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5150 0.1267 -2.4400 2.4970

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8903 -41.8752 -46.4851 -0.0040 -2.7502 0.1679

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