GENERAL INFO

Title: 000011510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7158
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: -398.423585570 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6118 -1.5919 1.0506 2.4971

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.5834 -43.0740 -41.3145 -2.7565 4.2822 0.4185

JOB |

Energies

Energy Value Units
SCF Done: -398.423595851 Eh
Zero-point correction 0.107537 Eh
Thermal correction to Energy 0.116207 Eh
Thermal correction to Enthalpy 0.117151 Eh
Thermal correction to Gibbs Free Energy 0.073805 Eh
Sum of electronic and zero-point Energies -398.316059 Eh
Sum of electronic and thermal Energies -398.307389 Eh
Sum of electronic and thermal Enthalpies -398.306444 Eh
Sum of electronic and thermal Free Energies -398.349790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5159 -1.6627 1.0832 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3055 -43.7689 -41.3972 -2.3780 4.3230 0.8810

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