GENERAL INFO

Title: 000035635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1714.47907317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3690 0.4569 -0.2221 4.3985

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5809 -98.8270 -90.2927 -1.0749 0.4707 1.4323

JOB |

Energies

Energy Value Units
SCF Done: -1714.47902064 Eh
Zero-point correction 0.127019 Eh
Thermal correction to Energy 0.139063 Eh
Thermal correction to Enthalpy 0.140007 Eh
Thermal correction to Gibbs Free Energy 0.086488 Eh
Sum of electronic and zero-point Energies -1714.352002 Eh
Sum of electronic and thermal Energies -1714.339957 Eh
Sum of electronic and thermal Enthalpies -1714.339013 Eh
Sum of electronic and thermal Free Energies -1714.392532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3825 0.3740 0.0047 4.3984

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7128 -99.1251 -90.0744 -0.8474 -0.0238 -0.0104

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