GENERAL INFO

Title: 000070726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -399.472018552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 3.7353 -0.3803 3.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7093 -44.4276 -45.0375 0.0017 -0.0004 -0.4740

JOB |

Energies

Energy Value Units
SCF Done: -399.472019204 Eh
Zero-point correction 0.118727 Eh
Thermal correction to Energy 0.125655 Eh
Thermal correction to Enthalpy 0.126599 Eh
Thermal correction to Gibbs Free Energy 0.087370 Eh
Sum of electronic and zero-point Energies -399.353293 Eh
Sum of electronic and thermal Energies -399.346364 Eh
Sum of electronic and thermal Enthalpies -399.345420 Eh
Sum of electronic and thermal Free Energies -399.384649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.7361 0.3727 3.7546

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7093 -44.6628 -45.0404 0.0000 0.0002 0.4562

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