GENERAL INFO

Title: 000281422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15ClN4O4S
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: -1994.92726104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3940 -1.2654 2.4636 2.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.8187 -154.3060 -168.6602 20.7765 -9.0020 7.1522

JOB |

Energies

Energy Value Units
SCF Done: -1994.92721200 Eh
Zero-point correction 0.289137 Eh
Thermal correction to Energy 0.315448 Eh
Thermal correction to Enthalpy 0.316392 Eh
Thermal correction to Gibbs Free Energy 0.227161 Eh
Sum of electronic and zero-point Energies -1994.638075 Eh
Sum of electronic and thermal Energies -1994.611764 Eh
Sum of electronic and thermal Enthalpies -1994.610820 Eh
Sum of electronic and thermal Free Energies -1994.700051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1887 -0.5417 -2.7381 2.7976

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.9507 -151.1617 -173.2965 -16.2744 -17.3583 -3.7291

Report data Creative Commons License
This HTML file Creative Commons License