GENERAL INFO

Title: 000121645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 3 O 1 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: -1330.20021958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7391 0.1001 -0.0555 1.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6248 -83.4402 -81.9556 -4.1352 -1.2768 -3.0088

JOB |

Energies

Energy Value Units
SCF Done: -1330.20022519 Eh
Zero-point correction 0.144036 Eh
Thermal correction to Energy 0.155034 Eh
Thermal correction to Enthalpy 0.155978 Eh
Thermal correction to Gibbs Free Energy 0.106064 Eh
Sum of electronic and zero-point Energies -1330.056189 Eh
Sum of electronic and thermal Energies -1330.045191 Eh
Sum of electronic and thermal Enthalpies -1330.044247 Eh
Sum of electronic and thermal Free Energies -1330.094161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7387 -0.1129 -0.0451 1.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5705 -82.5001 -82.8844 -3.7124 1.8276 3.0920

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