GENERAL INFO

Title: 000164688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 5 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: -359.166361478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0864 -1.7200 1.0125 2.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.1442 -36.9644 -34.8963 -0.9831 3.7993 0.7620

JOB |

Energies

Energy Value Units
SCF Done: -359.166358167 Eh
Zero-point correction 0.079504 Eh
Thermal correction to Energy 0.086938 Eh
Thermal correction to Enthalpy 0.087882 Eh
Thermal correction to Gibbs Free Energy 0.047844 Eh
Sum of electronic and zero-point Energies -359.086855 Eh
Sum of electronic and thermal Energies -359.079420 Eh
Sum of electronic and thermal Enthalpies -359.078476 Eh
Sum of electronic and thermal Free Energies -359.118514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 -1.7651 1.0801 2.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.9928 -37.4061 -35.0334 -0.0658 3.7186 1.3346

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