GENERAL INFO

Title: 000190323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116489
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 9 N 1 O 3
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: -475.778863672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7609 -2.5715 -1.8761 3.2728

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4498 -49.5503 -57.0505 -2.9457 -2.1731 -0.8783

JOB |

Energies

Energy Value Units
SCF Done: -475.778867561 Eh
Zero-point correction 0.140776 Eh
Thermal correction to Energy 0.151431 Eh
Thermal correction to Enthalpy 0.152375 Eh
Thermal correction to Gibbs Free Energy 0.103733 Eh
Sum of electronic and zero-point Energies -475.638091 Eh
Sum of electronic and thermal Energies -475.627437 Eh
Sum of electronic and thermal Enthalpies -475.626493 Eh
Sum of electronic and thermal Free Energies -475.675135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8373 2.2695 -2.2043 3.2727

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5785 -49.5653 -56.8787 -2.5369 2.7232 -0.3150

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