GENERAL INFO

Title: 000240370
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149661
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN4O4S
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: -1762.92540096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1517 -2.8855 -2.5090 3.9934

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5740 -151.7530 -132.9852 -14.7220 -3.8068 -2.1922

JOB |

Energies

Energy Value Units
SCF Done: -1762.92538221 Eh
Zero-point correction 0.189696 Eh
Thermal correction to Energy 0.209437 Eh
Thermal correction to Enthalpy 0.210381 Eh
Thermal correction to Gibbs Free Energy 0.138683 Eh
Sum of electronic and zero-point Energies -1762.735686 Eh
Sum of electronic and thermal Energies -1762.715945 Eh
Sum of electronic and thermal Enthalpies -1762.715001 Eh
Sum of electronic and thermal Free Energies -1762.786699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0829 -3.9818 -0.2952 3.9935

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6346 -138.0128 -138.9266 -27.4727 2.4462 9.3895

Report data Creative Commons License
This HTML file Creative Commons License