GENERAL INFO

Title: 000217631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NOS
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: -1151.61981183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1929 2.1061 -0.0911 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9495 -128.3335 -124.6598 -11.8920 13.9542 -1.6419

JOB |

Energies

Energy Value Units
SCF Done: -1151.61982354 Eh
Zero-point correction 0.376821 Eh
Thermal correction to Energy 0.398288 Eh
Thermal correction to Enthalpy 0.399232 Eh
Thermal correction to Gibbs Free Energy 0.323631 Eh
Sum of electronic and zero-point Energies -1151.243003 Eh
Sum of electronic and thermal Energies -1151.221535 Eh
Sum of electronic and thermal Enthalpies -1151.220591 Eh
Sum of electronic and thermal Free Energies -1151.296193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4041 -1.6665 1.2412 2.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8523 -119.2816 -127.2483 -16.8401 -3.8433 2.5281

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