GENERAL INFO

Title: 000190076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -457.035082095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6145 1.2050 1.5051 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3130 -62.0191 -53.5276 1.5159 1.2133 2.2053

JOB |

Energies

Energy Value Units
SCF Done: -457.035065766 Eh
Zero-point correction 0.174483 Eh
Thermal correction to Energy 0.185292 Eh
Thermal correction to Enthalpy 0.186237 Eh
Thermal correction to Gibbs Free Energy 0.138830 Eh
Sum of electronic and zero-point Energies -456.860583 Eh
Sum of electronic and thermal Energies -456.849773 Eh
Sum of electronic and thermal Enthalpies -456.848829 Eh
Sum of electronic and thermal Free Energies -456.896236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5721 -1.6533 1.1362 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4457 -62.8044 -53.3541 1.4092 -1.1041 -2.2204

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