GENERAL INFO

Title: 000014233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -381.995423361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6190 4.3415 -0.0009 4.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8240 -48.1837 -52.1012 7.6821 0.0081 0.0098

JOB |

Energies

Energy Value Units
SCF Done: -381.995423410 Eh
Zero-point correction 0.171743 Eh
Thermal correction to Energy 0.182001 Eh
Thermal correction to Enthalpy 0.182945 Eh
Thermal correction to Gibbs Free Energy 0.137474 Eh
Sum of electronic and zero-point Energies -381.823680 Eh
Sum of electronic and thermal Energies -381.813423 Eh
Sum of electronic and thermal Enthalpies -381.812479 Eh
Sum of electronic and thermal Free Energies -381.857950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4136 4.3656 0.0004 4.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1421 -49.1259 -52.1012 7.6133 -0.0005 0.0000

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