GENERAL INFO

Title: 000088317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56573
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: -379.534650344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1191 -4.2750 -0.0240 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6061 -51.5188 -49.8563 0.6071 0.2294 -0.1929

JOB |

Energies

Energy Value Units
SCF Done: -379.534649941 Eh
Zero-point correction 0.126606 Eh
Thermal correction to Energy 0.135588 Eh
Thermal correction to Enthalpy 0.136532 Eh
Thermal correction to Gibbs Free Energy 0.093031 Eh
Sum of electronic and zero-point Energies -379.408044 Eh
Sum of electronic and thermal Energies -379.399062 Eh
Sum of electronic and thermal Enthalpies -379.398117 Eh
Sum of electronic and thermal Free Energies -379.441619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0224 4.3216 0.0177 4.7715

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.6322 -52.1066 -49.8541 0.3862 -0.0115 0.1237

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