GENERAL INFO

Title: 000035931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 2
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: -360.115016578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1927 -0.5712 3.0104 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.3333 -43.8823 -43.7886 -2.0039 2.4718 -0.5790

JOB |

Energies

Energy Value Units
SCF Done: -360.115013156 Eh
Zero-point correction 0.085202 Eh
Thermal correction to Energy 0.092628 Eh
Thermal correction to Enthalpy 0.093572 Eh
Thermal correction to Gibbs Free Energy 0.053269 Eh
Sum of electronic and zero-point Energies -360.029811 Eh
Sum of electronic and thermal Energies -360.022385 Eh
Sum of electronic and thermal Enthalpies -360.021441 Eh
Sum of electronic and thermal Free Energies -360.061744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2737 0.3559 -3.0105 3.2881

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0837 -44.0568 -44.1369 1.3806 -2.2436 -0.4334

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