GENERAL INFO

Title: 000070091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47385
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: -457.102639823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1613 -0.8295 0.0017 1.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0525 -58.1300 -53.1989 0.4345 -0.0014 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -457.102644970 Eh
Zero-point correction 0.175844 Eh
Thermal correction to Energy 0.187228 Eh
Thermal correction to Enthalpy 0.188172 Eh
Thermal correction to Gibbs Free Energy 0.139602 Eh
Sum of electronic and zero-point Energies -456.926801 Eh
Sum of electronic and thermal Energies -456.915417 Eh
Sum of electronic and thermal Enthalpies -456.914473 Eh
Sum of electronic and thermal Free Energies -456.963043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0979 0.9112 0.0042 1.4268

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0811 -58.1552 -53.1989 0.9667 0.0060 -0.0016

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