GENERAL INFO

Title: 000217432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133744
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: -1151.61563374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3152 3.4731 -0.4665 3.5185

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5927 -117.2184 -128.4736 12.7729 -1.0517 3.2359

JOB |

Energies

Energy Value Units
SCF Done: -1151.61557391 Eh
Zero-point correction 0.378602 Eh
Thermal correction to Energy 0.397423 Eh
Thermal correction to Enthalpy 0.398367 Eh
Thermal correction to Gibbs Free Energy 0.330120 Eh
Sum of electronic and zero-point Energies -1151.236972 Eh
Sum of electronic and thermal Energies -1151.218151 Eh
Sum of electronic and thermal Enthalpies -1151.217207 Eh
Sum of electronic and thermal Free Energies -1151.285454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4110 -3.4938 -0.0267 3.5180

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2124 -118.1490 -127.4889 11.5030 -0.6044 -4.1327

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