GENERAL INFO

Title: 000030121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21016
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 1 N 2 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: -1236.71655857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8878 -0.5862 -0.0004 2.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3100 -77.5597 -82.1255 -8.6201 0.0007 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1236.71653018 Eh
Zero-point correction 0.107043 Eh
Thermal correction to Energy 0.116542 Eh
Thermal correction to Enthalpy 0.117487 Eh
Thermal correction to Gibbs Free Energy 0.071984 Eh
Sum of electronic and zero-point Energies -1236.609487 Eh
Sum of electronic and thermal Energies -1236.599988 Eh
Sum of electronic and thermal Enthalpies -1236.599044 Eh
Sum of electronic and thermal Free Energies -1236.644546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9437 0.1281 0.0004 2.9465

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8500 -74.2268 -82.1249 10.5644 -0.0006 0.0004

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