GENERAL INFO

Title: 000177588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105047
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 7 Cl 2 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: -1980.85393700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 1.3018 0.1146 1.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5158 -133.7119 -133.4944 2.7752 0.4010 0.0051

JOB |

Energies

Energy Value Units
SCF Done: -1980.85393674 Eh
Zero-point correction 0.168902 Eh
Thermal correction to Energy 0.184946 Eh
Thermal correction to Enthalpy 0.185890 Eh
Thermal correction to Gibbs Free Energy 0.122372 Eh
Sum of electronic and zero-point Energies -1980.685035 Eh
Sum of electronic and thermal Energies -1980.668991 Eh
Sum of electronic and thermal Enthalpies -1980.668047 Eh
Sum of electronic and thermal Free Energies -1980.731565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4833 -1.2562 0.0009 1.9438

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3202 -133.3818 -133.4992 3.6260 -0.0781 0.0332

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