GENERAL INFO

Title: 000090387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -437.707889852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4398 -0.6479 1.6007 3.8489

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3224 -44.5301 -52.4029 -0.9959 -2.1587 3.2922

JOB |

Energies

Energy Value Units
SCF Done: -437.707902988 Eh
Zero-point correction 0.137140 Eh
Thermal correction to Energy 0.146612 Eh
Thermal correction to Enthalpy 0.147556 Eh
Thermal correction to Gibbs Free Energy 0.102463 Eh
Sum of electronic and zero-point Energies -437.570763 Eh
Sum of electronic and thermal Energies -437.561291 Eh
Sum of electronic and thermal Enthalpies -437.560347 Eh
Sum of electronic and thermal Free Energies -437.605440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6672 1.0520 0.5100 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0780 -51.8019 -44.5263 1.0663 3.1308 -2.7269

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