GENERAL INFO

Title: 000202890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 N 4 O 4 S 3
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: -2481.44955454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7979 5.0952 0.7922 8.5323

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2291 -159.9044 -145.1618 -2.9112 -23.2227 9.6065

JOB |

Energies

Energy Value Units
SCF Done: -2481.44953216 Eh
Zero-point correction 0.154243 Eh
Thermal correction to Energy 0.176300 Eh
Thermal correction to Enthalpy 0.177244 Eh
Thermal correction to Gibbs Free Energy 0.098658 Eh
Sum of electronic and zero-point Energies -2481.295289 Eh
Sum of electronic and thermal Energies -2481.273233 Eh
Sum of electronic and thermal Enthalpies -2481.272288 Eh
Sum of electronic and thermal Free Energies -2481.350874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7433 -4.4565 2.7356 8.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6274 -165.9461 -141.1833 5.2881 22.8203 -0.8533

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