GENERAL INFO

Title: 000012259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6509
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: -359.099266566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5903 -0.9742 -0.0001 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.3479 -38.4862 -33.3645 -0.6773 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -359.099266273 Eh
Zero-point correction 0.079264 Eh
Thermal correction to Energy 0.085896 Eh
Thermal correction to Enthalpy 0.086840 Eh
Thermal correction to Gibbs Free Energy 0.048482 Eh
Sum of electronic and zero-point Energies -359.020002 Eh
Sum of electronic and thermal Energies -359.013370 Eh
Sum of electronic and thermal Enthalpies -359.012426 Eh
Sum of electronic and thermal Free Energies -359.050784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5742 1.0318 0.0001 3.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.9302 -38.4800 -33.3645 0.6341 0.0001 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License