GENERAL INFO

Title: 000132371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74758
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: -1371.63558591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4960 -1.7677 -1.6129 2.8221

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5567 -94.5172 -97.6857 -12.9212 -3.6102 5.2494

JOB |

Energies

Energy Value Units
SCF Done: -1371.63557453 Eh
Zero-point correction 0.200035 Eh
Thermal correction to Energy 0.214458 Eh
Thermal correction to Enthalpy 0.215402 Eh
Thermal correction to Gibbs Free Energy 0.158203 Eh
Sum of electronic and zero-point Energies -1371.435540 Eh
Sum of electronic and thermal Energies -1371.421117 Eh
Sum of electronic and thermal Enthalpies -1371.420173 Eh
Sum of electronic and thermal Free Energies -1371.477371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1608 -2.5152 -0.5403 2.8223

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9940 -85.4545 -101.4470 -13.9046 3.2023 1.4251

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