GENERAL INFO

Title: 000210772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NS
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: -1075.27749838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7928 -2.0291 -0.0071 2.7077

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9744 -121.2578 -106.4512 7.4843 -0.1710 -0.0533

JOB |

Energies

Energy Value Units
SCF Done: -1075.27755471 Eh
Zero-point correction 0.355892 Eh
Thermal correction to Energy 0.371652 Eh
Thermal correction to Enthalpy 0.372597 Eh
Thermal correction to Gibbs Free Energy 0.313595 Eh
Sum of electronic and zero-point Energies -1074.921662 Eh
Sum of electronic and thermal Energies -1074.905902 Eh
Sum of electronic and thermal Enthalpies -1074.904958 Eh
Sum of electronic and thermal Free Energies -1074.963960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0991 1.7095 -0.0012 2.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5403 -118.3499 -106.4480 5.6526 0.1057 -0.0036

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