GENERAL INFO

Title: 000035538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 3 Cl 10 N 3 S 1
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: -5467.94989683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1334 2.8086 -0.7776 3.6117

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4583 -192.5617 -202.8078 -9.3668 1.6484 -2.8483

JOB |

Energies

Energy Value Units
SCF Done: -5467.94992797 Eh
Zero-point correction 0.103733 Eh
Thermal correction to Energy 0.129201 Eh
Thermal correction to Enthalpy 0.130145 Eh
Thermal correction to Gibbs Free Energy 0.044164 Eh
Sum of electronic and zero-point Energies -5467.846195 Eh
Sum of electronic and thermal Energies -5467.820727 Eh
Sum of electronic and thermal Enthalpies -5467.819783 Eh
Sum of electronic and thermal Free Energies -5467.905764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1111 2.8859 -0.5105 3.6119

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4191 -190.6096 -203.3477 -9.9789 0.7619 -1.6062

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