GENERAL INFO

Title: 000260013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClN5O6S
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: -2125.62074598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1387 3.0892 2.9424 10.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9492 -138.6505 -182.1388 -27.3520 12.0188 -2.7458

JOB |

Energies

Energy Value Units
SCF Done: -2125.62065169 Eh
Zero-point correction 0.328661 Eh
Thermal correction to Energy 0.355471 Eh
Thermal correction to Enthalpy 0.356415 Eh
Thermal correction to Gibbs Free Energy 0.268307 Eh
Sum of electronic and zero-point Energies -2125.291991 Eh
Sum of electronic and thermal Energies -2125.265181 Eh
Sum of electronic and thermal Enthalpies -2125.264236 Eh
Sum of electronic and thermal Free Energies -2125.352345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8704 1.7573 -1.1035 10.0862

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0821 -148.8252 -175.9906 26.7724 16.8832 8.0421

Report data Creative Commons License
This HTML file Creative Commons License