GENERAL INFO

Title: 000023010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 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: -284.955312843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6945 0.0667 0.2552 1.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9163 -32.7081 -32.3127 7.5090 0.8108 -0.3129

JOB |

Energies

Energy Value Units
SCF Done: -284.955311362 Eh
Zero-point correction 0.082226 Eh
Thermal correction to Energy 0.088253 Eh
Thermal correction to Enthalpy 0.089197 Eh
Thermal correction to Gibbs Free Energy 0.052326 Eh
Sum of electronic and zero-point Energies -284.873086 Eh
Sum of electronic and thermal Energies -284.867059 Eh
Sum of electronic and thermal Enthalpies -284.866114 Eh
Sum of electronic and thermal Free Energies -284.902985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 -0.1194 -0.2563 1.7148

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8226 -33.1886 -32.3148 -8.1108 -0.8263 -0.3443

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