GENERAL INFO

Title: 000289186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H4Cl2N2OS
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: -1809.27218171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6184 -0.0123 0.7805 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6976 -97.5032 -102.3908 -9.0609 6.5738 -1.0623

JOB |

Energies

Energy Value Units
SCF Done: -1809.27217174 Eh
Zero-point correction 0.106695 Eh
Thermal correction to Energy 0.119055 Eh
Thermal correction to Enthalpy 0.119999 Eh
Thermal correction to Gibbs Free Energy 0.065788 Eh
Sum of electronic and zero-point Energies -1809.165477 Eh
Sum of electronic and thermal Energies -1809.153117 Eh
Sum of electronic and thermal Enthalpies -1809.152172 Eh
Sum of electronic and thermal Free Energies -1809.206383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6139 0.1542 0.7745 1.7968

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5227 -96.1100 -102.7552 -9.6226 -3.9700 -0.6008

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