GENERAL INFO

Title: 000255898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7Cl2N3O2S
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: -1902.86987856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2306 1.0884 2.0629 4.8309

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2230 -107.8583 -113.1897 18.1890 6.8672 -4.7765

JOB |

Energies

Energy Value Units
SCF Done: -1902.86986318 Eh
Zero-point correction 0.142690 Eh
Thermal correction to Energy 0.158363 Eh
Thermal correction to Enthalpy 0.159307 Eh
Thermal correction to Gibbs Free Energy 0.096347 Eh
Sum of electronic and zero-point Energies -1902.727173 Eh
Sum of electronic and thermal Energies -1902.711500 Eh
Sum of electronic and thermal Enthalpies -1902.710556 Eh
Sum of electronic and thermal Free Energies -1902.773516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7105 -2.9298 -0.9938 4.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9654 -123.8986 -109.4989 -19.3083 -0.2380 -1.7615

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