GENERAL INFO

Title: 000076029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47559
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: -398.418364987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3814 -0.5282 0.5342 0.8425

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7612 -39.9538 -44.9385 1.9693 0.2001 0.6931

JOB |

Energies

Energy Value Units
SCF Done: -398.418354244 Eh
Zero-point correction 0.107784 Eh
Thermal correction to Energy 0.115953 Eh
Thermal correction to Enthalpy 0.116898 Eh
Thermal correction to Gibbs Free Energy 0.075213 Eh
Sum of electronic and zero-point Energies -398.310571 Eh
Sum of electronic and thermal Energies -398.302401 Eh
Sum of electronic and thermal Enthalpies -398.301457 Eh
Sum of electronic and thermal Free Energies -398.343141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 0.4566 -0.5106 0.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.2251 -40.5277 -44.8917 -0.2471 -0.4351 0.8542

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