GENERAL INFO

Title: 000118679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92987
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: -381.892285499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4768 -3.6579 -0.9603 4.5207

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7591 -50.4027 -49.5032 -7.2121 -2.6809 -0.8391

JOB |

Energies

Energy Value Units
SCF Done: -381.892276368 Eh
Zero-point correction 0.170162 Eh
Thermal correction to Energy 0.180435 Eh
Thermal correction to Enthalpy 0.181379 Eh
Thermal correction to Gibbs Free Energy 0.133842 Eh
Sum of electronic and zero-point Energies -381.722115 Eh
Sum of electronic and thermal Energies -381.711842 Eh
Sum of electronic and thermal Enthalpies -381.710897 Eh
Sum of electronic and thermal Free Energies -381.758434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4369 3.6592 1.0530 4.5208

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7392 -50.8802 -49.5264 7.4042 2.8749 -0.9156

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