GENERAL INFO

Title: 000113970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 Cl 1 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: -1371.67122875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3824 -0.1835 1.0100 6.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3126 -92.5981 -91.9632 4.4953 8.5781 -5.0781

JOB |

Energies

Energy Value Units
SCF Done: -1371.67122087 Eh
Zero-point correction 0.199487 Eh
Thermal correction to Energy 0.215240 Eh
Thermal correction to Enthalpy 0.216184 Eh
Thermal correction to Gibbs Free Energy 0.153481 Eh
Sum of electronic and zero-point Energies -1371.471734 Eh
Sum of electronic and thermal Energies -1371.455981 Eh
Sum of electronic and thermal Enthalpies -1371.455037 Eh
Sum of electronic and thermal Free Energies -1371.517739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4637 -0.0571 -0.0551 6.4642

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1883 -87.0203 -95.0203 -1.2945 8.9773 -2.6308

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