GENERAL INFO

Title: 000035541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24407
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 5 S 4
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: -2831.98009436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6885 3.4703 -0.7818 3.9377

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.3873 -182.1989 -183.9105 -7.1052 26.3882 5.8103

JOB |

Energies

Energy Value Units
SCF Done: -2831.97990912 Eh
Zero-point correction 0.323436 Eh
Thermal correction to Energy 0.350316 Eh
Thermal correction to Enthalpy 0.351260 Eh
Thermal correction to Gibbs Free Energy 0.261769 Eh
Sum of electronic and zero-point Energies -2831.656473 Eh
Sum of electronic and thermal Energies -2831.629593 Eh
Sum of electronic and thermal Enthalpies -2831.628649 Eh
Sum of electronic and thermal Free Energies -2831.718140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6985 -3.5348 0.3584 3.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4997 -182.4693 -176.9532 8.9343 -30.0260 5.4464

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