GENERAL INFO

Title: 000257760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2N5O3S
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: -2355.89743473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3312 1.8921 5.1106 5.6098

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9587 -181.6417 -172.5187 -0.0750 18.7069 8.3927

JOB |

Energies

Energy Value Units
SCF Done: -2355.89740894 Eh
Zero-point correction 0.238022 Eh
Thermal correction to Energy 0.261625 Eh
Thermal correction to Enthalpy 0.262569 Eh
Thermal correction to Gibbs Free Energy 0.180966 Eh
Sum of electronic and zero-point Energies -2355.659387 Eh
Sum of electronic and thermal Energies -2355.635784 Eh
Sum of electronic and thermal Enthalpies -2355.634840 Eh
Sum of electronic and thermal Free Energies -2355.716443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2198 0.4133 5.4598 5.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.9513 -185.4087 -168.2022 -8.9267 -17.4022 1.0129

Report data Creative Commons License
This HTML file Creative Commons License