GENERAL INFO

Title: 000299184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S2
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: -1678.87757400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.5672 -0.0010 0.5672

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2503 -139.6274 -154.4912 -0.0015 -7.1828 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -1678.87759570 Eh
Zero-point correction 0.371186 Eh
Thermal correction to Energy 0.398669 Eh
Thermal correction to Enthalpy 0.399613 Eh
Thermal correction to Gibbs Free Energy 0.311282 Eh
Sum of electronic and zero-point Energies -1678.506409 Eh
Sum of electronic and thermal Energies -1678.478927 Eh
Sum of electronic and thermal Enthalpies -1678.477983 Eh
Sum of electronic and thermal Free Energies -1678.566313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.5673 0.0004 0.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0168 -139.6369 -154.7248 0.0027 5.8469 -0.0004

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