GENERAL INFO

Title: 000280420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O2S
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: -1281.86498040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1863 -5.2364 -2.6988 5.8939

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8707 -151.0777 -138.6911 6.9773 3.9949 -7.6073

JOB |

Energies

Energy Value Units
SCF Done: -1281.86492958 Eh
Zero-point correction 0.390606 Eh
Thermal correction to Energy 0.414501 Eh
Thermal correction to Enthalpy 0.415445 Eh
Thermal correction to Gibbs Free Energy 0.333953 Eh
Sum of electronic and zero-point Energies -1281.474324 Eh
Sum of electronic and thermal Energies -1281.450429 Eh
Sum of electronic and thermal Enthalpies -1281.449485 Eh
Sum of electronic and thermal Free Energies -1281.530977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9372 5.1659 -2.6786 5.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8542 -146.8206 -140.1006 13.5126 -4.5382 8.0901

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