GENERAL INFO

Title: 000012263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -361.397056768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.8089 -0.0145 6.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0854 -45.1518 -40.8119 -0.0015 -0.0801 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -361.397056768 Eh
Zero-point correction 0.108386 Eh
Thermal correction to Energy 0.116942 Eh
Thermal correction to Enthalpy 0.117886 Eh
Thermal correction to Gibbs Free Energy 0.073210 Eh
Sum of electronic and zero-point Energies -361.288670 Eh
Sum of electronic and thermal Energies -361.280115 Eh
Sum of electronic and thermal Enthalpies -361.279171 Eh
Sum of electronic and thermal Free Energies -361.323846 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -6.8089 0.0101 6.8089

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0855 -46.0242 -40.8118 0.0015 0.0813 -0.0154

Report data Creative Commons License
This HTML file Creative Commons License