GENERAL INFO

Title: 000095562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -476.963585191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0528 -1.6311 1.6449 3.0952

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2319 -47.2326 -55.4224 6.1165 3.1428 0.1111

JOB |

Energies

Energy Value Units
SCF Done: -476.963581426 Eh
Zero-point correction 0.164429 Eh
Thermal correction to Energy 0.175508 Eh
Thermal correction to Enthalpy 0.176452 Eh
Thermal correction to Gibbs Free Energy 0.126657 Eh
Sum of electronic and zero-point Energies -476.799153 Eh
Sum of electronic and thermal Energies -476.788073 Eh
Sum of electronic and thermal Enthalpies -476.787129 Eh
Sum of electronic and thermal Free Energies -476.836925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1087 1.5408 -1.6611 3.0951

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2591 -47.0814 -55.5560 -5.7647 -3.1314 0.0729

Report data Creative Commons License
This HTML file Creative Commons License