GENERAL INFO

Title: 000015575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11336
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: -398.356046064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7091 1.0113 0.0985 3.8458

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5823 -43.5000 -41.0767 0.4659 -0.6699 -2.3610

JOB |

Energies

Energy Value Units
SCF Done: -398.356033933 Eh
Zero-point correction 0.106547 Eh
Thermal correction to Energy 0.114598 Eh
Thermal correction to Enthalpy 0.115542 Eh
Thermal correction to Gibbs Free Energy 0.073991 Eh
Sum of electronic and zero-point Energies -398.249486 Eh
Sum of electronic and thermal Energies -398.241436 Eh
Sum of electronic and thermal Enthalpies -398.240492 Eh
Sum of electronic and thermal Free Energies -398.282043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7593 0.6384 -0.5023 3.8460

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.0912 -43.0398 -41.3658 -0.2922 -0.1956 2.5939

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