GENERAL INFO

Title: 000021123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14526
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): 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: -437.728317783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2605 -3.9396 0.8810 4.2291

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4934 -48.1386 -47.5372 -9.1416 3.8243 1.4444

JOB |

Energies

Energy Value Units
SCF Done: -437.728321836 Eh
Zero-point correction 0.137085 Eh
Thermal correction to Energy 0.146718 Eh
Thermal correction to Enthalpy 0.147662 Eh
Thermal correction to Gibbs Free Energy 0.101699 Eh
Sum of electronic and zero-point Energies -437.591237 Eh
Sum of electronic and thermal Energies -437.581604 Eh
Sum of electronic and thermal Enthalpies -437.580660 Eh
Sum of electronic and thermal Free Energies -437.626623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2194 -3.8594 -1.2263 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3850 -48.3922 -47.7426 8.8383 4.6686 -1.5185

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