GENERAL INFO

Title: 000018615
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13397
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: -342.723238216 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0469 3.5520 -1.2715 3.7731

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4264 -43.6849 -46.2522 4.9599 -9.5909 -0.8331

JOB |

Energies

Energy Value Units
SCF Done: -342.723238708 Eh
Zero-point correction 0.145759 Eh
Thermal correction to Energy 0.154536 Eh
Thermal correction to Enthalpy 0.155480 Eh
Thermal correction to Gibbs Free Energy 0.111521 Eh
Sum of electronic and zero-point Energies -342.577480 Eh
Sum of electronic and thermal Energies -342.568703 Eh
Sum of electronic and thermal Enthalpies -342.567759 Eh
Sum of electronic and thermal Free Energies -342.611718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0172 -3.7311 0.5615 3.7732

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.8720 -43.8518 -45.9514 9.0036 6.7223 0.4336

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