GENERAL INFO

Title: 000011267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7351
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: -398.466062898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8947 -1.8185 0.5170 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7572 -42.1157 -42.6027 4.7944 3.0395 -1.8727

JOB |

Energies

Energy Value Units
SCF Done: -398.466072399 Eh
Zero-point correction 0.108761 Eh
Thermal correction to Energy 0.116846 Eh
Thermal correction to Enthalpy 0.117790 Eh
Thermal correction to Gibbs Free Energy 0.076251 Eh
Sum of electronic and zero-point Energies -398.357312 Eh
Sum of electronic and thermal Energies -398.349227 Eh
Sum of electronic and thermal Enthalpies -398.348282 Eh
Sum of electronic and thermal Free Energies -398.389821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0019 -1.7160 -0.6526 2.0915

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0109 -42.9650 -42.5127 -4.9806 2.6395 1.9184

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