GENERAL INFO

Title: 000270865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H7NO3
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: -398.416119777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9161 -2.2284 -0.4004 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.6809 -43.0863 -43.5159 2.4301 2.3631 0.7254

JOB |

Energies

Energy Value Units
SCF Done: -398.416114827 Eh
Zero-point correction 0.107183 Eh
Thermal correction to Energy 0.115082 Eh
Thermal correction to Enthalpy 0.116026 Eh
Thermal correction to Gibbs Free Energy 0.074989 Eh
Sum of electronic and zero-point Energies -398.308932 Eh
Sum of electronic and thermal Energies -398.301033 Eh
Sum of electronic and thermal Enthalpies -398.300089 Eh
Sum of electronic and thermal Free Energies -398.341126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9286 -2.2520 0.1778 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.4767 -42.5749 -43.9396 2.7855 1.4032 0.5494

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