GENERAL INFO

Title: 000005951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3960
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: -398.461555991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7309 -0.2893 2.6162 2.7317

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8394 -38.1431 -42.5777 -1.1694 -0.2199 2.5768

JOB |

Energies

Energy Value Units
SCF Done: -398.461559013 Eh
Zero-point correction 0.108613 Eh
Thermal correction to Energy 0.116947 Eh
Thermal correction to Enthalpy 0.117891 Eh
Thermal correction to Gibbs Free Energy 0.075626 Eh
Sum of electronic and zero-point Energies -398.352946 Eh
Sum of electronic and thermal Energies -398.344612 Eh
Sum of electronic and thermal Enthalpies -398.343668 Eh
Sum of electronic and thermal Free Energies -398.385933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7388 0.3433 -2.6075 2.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1473 -38.5946 -42.7154 2.1714 0.7145 2.2143

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