GENERAL INFO

Title: 000121227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 Cl 2 N 2 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: -1778.14759273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0544 0.8410 -1.4175 3.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0587 -123.3053 -101.5635 2.6911 9.4262 -4.5716

JOB |

Energies

Energy Value Units
SCF Done: -1778.14754897 Eh
Zero-point correction 0.218557 Eh
Thermal correction to Energy 0.235109 Eh
Thermal correction to Enthalpy 0.236053 Eh
Thermal correction to Gibbs Free Energy 0.170131 Eh
Sum of electronic and zero-point Energies -1777.928992 Eh
Sum of electronic and thermal Energies -1777.912440 Eh
Sum of electronic and thermal Enthalpies -1777.911496 Eh
Sum of electronic and thermal Free Energies -1777.977418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0851 -0.6456 1.4519 3.4702

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7086 -119.7229 -100.8339 -8.7464 -4.5601 7.3237

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