GENERAL INFO

Title: 000296146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H19NO3S3
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: -1941.90906884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0618 0.0910 2.7161 7.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2312 -144.1142 -140.9561 0.3914 -9.7860 1.9885

JOB |

Energies

Energy Value Units
SCF Done: -1941.90905130 Eh
Zero-point correction 0.293944 Eh
Thermal correction to Energy 0.316123 Eh
Thermal correction to Enthalpy 0.317067 Eh
Thermal correction to Gibbs Free Energy 0.239226 Eh
Sum of electronic and zero-point Energies -1941.615108 Eh
Sum of electronic and thermal Energies -1941.592928 Eh
Sum of electronic and thermal Enthalpies -1941.591984 Eh
Sum of electronic and thermal Free Energies -1941.669826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5026 -3.1726 -2.2136 7.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2201 -142.6516 -142.9676 -6.1639 -10.3989 1.8817

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