GENERAL INFO

Title: 000008827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 8 N 2 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: -453.753911112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 7.5344 0.0005 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2388 -42.3416 -48.3880 -0.0008 7.2857 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -453.753909873 Eh
Zero-point correction 0.125670 Eh
Thermal correction to Energy 0.135291 Eh
Thermal correction to Enthalpy 0.136236 Eh
Thermal correction to Gibbs Free Energy 0.090464 Eh
Sum of electronic and zero-point Energies -453.628239 Eh
Sum of electronic and thermal Energies -453.618619 Eh
Sum of electronic and thermal Enthalpies -453.617674 Eh
Sum of electronic and thermal Free Energies -453.663446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -7.5344 0.0003 7.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7566 -43.5784 -47.8706 -0.0002 -7.2725 -0.0010

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