GENERAL INFO

Title: 000279305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7NO2
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: -399.446281847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5658 -2.6583 -0.0003 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0233 -40.1021 -47.4951 -3.2376 -0.0008 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -399.446279187 Eh
Zero-point correction 0.116093 Eh
Thermal correction to Energy 0.124094 Eh
Thermal correction to Enthalpy 0.125039 Eh
Thermal correction to Gibbs Free Energy 0.083880 Eh
Sum of electronic and zero-point Energies -399.330186 Eh
Sum of electronic and thermal Energies -399.322185 Eh
Sum of electronic and thermal Enthalpies -399.321241 Eh
Sum of electronic and thermal Free Energies -399.362399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4914 2.8088 -0.0003 6.1680

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6399 -40.3984 -47.4951 -3.9508 0.0009 0.0004

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