GENERAL INFO

Title: 000264686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO2S2
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: -1625.73112535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5239 1.8985 2.1379 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7489 -120.5416 -157.4675 16.0121 -1.2361 0.7488

JOB |

Energies

Energy Value Units
SCF Done: -1625.73103458 Eh
Zero-point correction 0.397389 Eh
Thermal correction to Energy 0.422636 Eh
Thermal correction to Enthalpy 0.423581 Eh
Thermal correction to Gibbs Free Energy 0.337781 Eh
Sum of electronic and zero-point Energies -1625.333646 Eh
Sum of electronic and thermal Energies -1625.308398 Eh
Sum of electronic and thermal Enthalpies -1625.307454 Eh
Sum of electronic and thermal Free Energies -1625.393254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7172 1.9084 -2.0717 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9207 -124.3590 -157.2669 -14.5912 -1.1970 -0.0888

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