GENERAL INFO

Title: 000137378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71055
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: -453.632042596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0468 0.0664 -2.1610 2.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0551 -45.1313 -46.6339 -3.6708 3.9499 -1.7253

JOB |

Energies

Energy Value Units
SCF Done: -453.632036962 Eh
Zero-point correction 0.122111 Eh
Thermal correction to Energy 0.130280 Eh
Thermal correction to Enthalpy 0.131224 Eh
Thermal correction to Gibbs Free Energy 0.089570 Eh
Sum of electronic and zero-point Energies -453.509926 Eh
Sum of electronic and thermal Energies -453.501757 Eh
Sum of electronic and thermal Enthalpies -453.500813 Eh
Sum of electronic and thermal Free Energies -453.542467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1182 0.3087 2.0695 2.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.2149 -45.5416 -47.2654 6.1618 3.2043 1.0296

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