GENERAL INFO

Title: 000052346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -379.570963848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3136 0.1845 0.6335 0.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7111 -48.3293 -46.3012 13.4121 0.9669 2.9897

JOB |

Energies

Energy Value Units
SCF Done: -379.570947748 Eh
Zero-point correction 0.127521 Eh
Thermal correction to Energy 0.136438 Eh
Thermal correction to Enthalpy 0.137382 Eh
Thermal correction to Gibbs Free Energy 0.093379 Eh
Sum of electronic and zero-point Energies -379.443427 Eh
Sum of electronic and thermal Energies -379.434510 Eh
Sum of electronic and thermal Enthalpies -379.433566 Eh
Sum of electronic and thermal Free Energies -379.477569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3262 -0.0088 0.6537 0.7306

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9591 -48.5995 -44.4207 12.2661 -4.8736 -2.0612

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