GENERAL INFO

Title: 000045360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 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: -1380.03237217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3435 0.5018 1.3827 1.5105

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9031 -103.4099 -110.1264 -0.3178 7.9677 -0.7077

JOB |

Energies

Energy Value Units
SCF Done: -1380.03237122 Eh
Zero-point correction 0.272795 Eh
Thermal correction to Energy 0.290049 Eh
Thermal correction to Enthalpy 0.290993 Eh
Thermal correction to Gibbs Free Energy 0.225253 Eh
Sum of electronic and zero-point Energies -1379.759576 Eh
Sum of electronic and thermal Energies -1379.742323 Eh
Sum of electronic and thermal Enthalpies -1379.741378 Eh
Sum of electronic and thermal Free Energies -1379.807118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3507 0.6875 1.2982 1.5103

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5633 -103.6603 -109.8689 1.1441 7.8788 -1.3501

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