GENERAL INFO

Title: 000021492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -398.476635149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4250 2.4270 1.1417 3.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9224 -41.9161 -40.5372 -9.5397 5.8786 -1.1751

JOB |

Energies

Energy Value Units
SCF Done: -398.476625844 Eh
Zero-point correction 0.109339 Eh
Thermal correction to Energy 0.116761 Eh
Thermal correction to Enthalpy 0.117705 Eh
Thermal correction to Gibbs Free Energy 0.077376 Eh
Sum of electronic and zero-point Energies -398.367287 Eh
Sum of electronic and thermal Energies -398.359865 Eh
Sum of electronic and thermal Enthalpies -398.358920 Eh
Sum of electronic and thermal Free Energies -398.399250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4868 -2.2683 1.3670 3.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2910 -42.2878 -40.8383 -10.0750 -4.9492 1.2786

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