GENERAL INFO

Title: 000212647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H21NOS
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: -1111.18976754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8044 4.2027 -1.0313 4.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8488 -119.5762 -119.2053 -8.4077 3.4605 1.0711

JOB |

Energies

Energy Value Units
SCF Done: -1111.18968384 Eh
Zero-point correction 0.327667 Eh
Thermal correction to Energy 0.344748 Eh
Thermal correction to Enthalpy 0.345692 Eh
Thermal correction to Gibbs Free Energy 0.282811 Eh
Sum of electronic and zero-point Energies -1110.862017 Eh
Sum of electronic and thermal Energies -1110.844936 Eh
Sum of electronic and thermal Enthalpies -1110.843992 Eh
Sum of electronic and thermal Free Energies -1110.906873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9919 4.2875 0.0588 4.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4862 -118.5049 -118.6490 9.0480 2.0302 -0.3500

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