GENERAL INFO

Title: 000168091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 1 O 2
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: -399.359435106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5876 1.0932 -0.6870 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5920 -34.8322 -51.4365 -2.9889 0.3289 1.1514

JOB |

Energies

Energy Value Units
SCF Done: -399.359441444 Eh
Zero-point correction 0.113124 Eh
Thermal correction to Energy 0.122402 Eh
Thermal correction to Enthalpy 0.123347 Eh
Thermal correction to Gibbs Free Energy 0.078396 Eh
Sum of electronic and zero-point Energies -399.246317 Eh
Sum of electronic and thermal Energies -399.237039 Eh
Sum of electronic and thermal Enthalpies -399.236095 Eh
Sum of electronic and thermal Free Energies -399.281046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5320 -1.0989 -0.7225 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2486 -35.1152 -51.4746 -3.5238 -0.2949 -0.7974

Report data Creative Commons License
This HTML file Creative Commons License