GENERAL INFO

Title: 000032426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 4 Cl 7 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: -4202.80758159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5939 1.5056 -0.0027 2.9992

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3374 -189.7130 -170.0488 3.2822 -0.0044 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -4202.80755678 Eh
Zero-point correction 0.129421 Eh
Thermal correction to Energy 0.151929 Eh
Thermal correction to Enthalpy 0.152873 Eh
Thermal correction to Gibbs Free Energy 0.069518 Eh
Sum of electronic and zero-point Energies -4202.678135 Eh
Sum of electronic and thermal Energies -4202.655628 Eh
Sum of electronic and thermal Enthalpies -4202.654684 Eh
Sum of electronic and thermal Free Energies -4202.738039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5289 -1.6130 -0.0016 2.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.6436 -188.6275 -170.0487 4.3864 -0.0002 0.0036

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