GENERAL INFO

Title: 000001015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 4 P 1
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: -777.302957868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6740 -2.4271 1.1953 3.8040

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4256 -60.9066 -49.2173 -10.3634 2.6929 2.7871

JOB |

Energies

Energy Value Units
SCF Done: -777.302933764 Eh
Zero-point correction 0.116378 Eh
Thermal correction to Energy 0.128093 Eh
Thermal correction to Enthalpy 0.129037 Eh
Thermal correction to Gibbs Free Energy 0.077082 Eh
Sum of electronic and zero-point Energies -777.186555 Eh
Sum of electronic and thermal Energies -777.174841 Eh
Sum of electronic and thermal Enthalpies -777.173897 Eh
Sum of electronic and thermal Free Energies -777.225852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5809 2.2598 1.6446 3.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7544 -60.3899 -50.4198 -9.1264 -3.5240 -4.7916

Report data Creative Commons License
This HTML file Creative Commons License