GENERAL INFO

Title: 000139681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -340.606573354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7613 1.7547 -0.0083 1.9128

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4255 -24.2055 -38.7969 -0.5507 0.1249 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -340.606581168 Eh
Zero-point correction 0.108885 Eh
Thermal correction to Energy 0.117186 Eh
Thermal correction to Enthalpy 0.118130 Eh
Thermal correction to Gibbs Free Energy 0.075854 Eh
Sum of electronic and zero-point Energies -340.497696 Eh
Sum of electronic and thermal Energies -340.489396 Eh
Sum of electronic and thermal Enthalpies -340.488451 Eh
Sum of electronic and thermal Free Energies -340.530727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0786 1.6390 0.0044 1.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.4261 -24.4029 -38.7996 -0.9509 0.0108 0.0064

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