GENERAL INFO

Title: 000207312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2S
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: -1280.87833092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7802 0.1466 0.8022 1.1286

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6481 -118.4427 -136.4176 0.4894 1.0106 -0.4285

JOB |

Energies

Energy Value Units
SCF Done: -1280.87833322 Eh
Zero-point correction 0.378856 Eh
Thermal correction to Energy 0.399914 Eh
Thermal correction to Enthalpy 0.400859 Eh
Thermal correction to Gibbs Free Energy 0.328361 Eh
Sum of electronic and zero-point Energies -1280.499477 Eh
Sum of electronic and thermal Energies -1280.478419 Eh
Sum of electronic and thermal Enthalpies -1280.477475 Eh
Sum of electronic and thermal Free Energies -1280.549972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7644 -0.1416 0.8176 1.1282

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7110 -118.4099 -136.3277 0.1708 -1.1798 -0.4365

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