GENERAL INFO

Title: 000010372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 N 1 O 5 P 1 S 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: -1939.24675976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8208 -1.3400 0.6643 7.9625

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4822 -105.5181 -128.3756 3.1704 -2.0553 4.8706

JOB |

Energies

Energy Value Units
SCF Done: -1939.24671376 Eh
Zero-point correction 0.169258 Eh
Thermal correction to Energy 0.188418 Eh
Thermal correction to Enthalpy 0.189362 Eh
Thermal correction to Gibbs Free Energy 0.117832 Eh
Sum of electronic and zero-point Energies -1939.077456 Eh
Sum of electronic and thermal Energies -1939.058296 Eh
Sum of electronic and thermal Enthalpies -1939.057352 Eh
Sum of electronic and thermal Free Energies -1939.128882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8652 -0.8760 -0.8854 7.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4979 -105.1422 -128.0647 -0.2991 -1.6713 -5.0982

Report data Creative Commons License
This HTML file Creative Commons License