GENERAL INFO

Title: 000215502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NO2S2
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: -1584.35030460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4304 0.8923 -2.1173 2.3376

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3560 -142.9288 -121.1606 -0.1055 -12.8924 6.8852

JOB |

Energies

Energy Value Units
SCF Done: -1584.35028208 Eh
Zero-point correction 0.332971 Eh
Thermal correction to Energy 0.354658 Eh
Thermal correction to Enthalpy 0.355602 Eh
Thermal correction to Gibbs Free Energy 0.280021 Eh
Sum of electronic and zero-point Energies -1584.017311 Eh
Sum of electronic and thermal Energies -1583.995624 Eh
Sum of electronic and thermal Enthalpies -1583.994680 Eh
Sum of electronic and thermal Free Energies -1584.070261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3615 1.5438 -1.7185 2.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0855 -121.6994 -142.4566 -10.7742 8.6534 -4.3114

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