GENERAL INFO

Title: 000062751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 1 S 1
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: -1037.21049919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1616 -0.2290 0.6555 0.7129

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7954 -112.0191 -108.5924 -0.7031 1.9477 1.6357

JOB |

Energies

Energy Value Units
SCF Done: -1037.21057291 Eh
Zero-point correction 0.349513 Eh
Thermal correction to Energy 0.365471 Eh
Thermal correction to Enthalpy 0.366415 Eh
Thermal correction to Gibbs Free Energy 0.306274 Eh
Sum of electronic and zero-point Energies -1036.861060 Eh
Sum of electronic and thermal Energies -1036.845102 Eh
Sum of electronic and thermal Enthalpies -1036.844157 Eh
Sum of electronic and thermal Free Energies -1036.904298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2365 -0.1527 0.6548 0.7127

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6327 -111.1745 -108.4742 -1.5546 2.3208 0.8867

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