GENERAL INFO

Title: 000012435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12772
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: -342.721044997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1161 -4.3854 0.3909 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9172 -44.6879 -44.5650 -2.1406 0.3065 0.1026

JOB |

Energies

Energy Value Units
SCF Done: -342.721043197 Eh
Zero-point correction 0.144485 Eh
Thermal correction to Energy 0.153685 Eh
Thermal correction to Enthalpy 0.154629 Eh
Thermal correction to Gibbs Free Energy 0.110379 Eh
Sum of electronic and zero-point Energies -342.576559 Eh
Sum of electronic and thermal Energies -342.567358 Eh
Sum of electronic and thermal Enthalpies -342.566414 Eh
Sum of electronic and thermal Free Energies -342.610665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1161 4.4025 0.0416 4.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.9541 -45.2607 -44.5492 -2.3040 -0.0229 -0.0239

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