GENERAL INFO

Title: 000237000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35NS2
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: -1518.50982413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0700 -0.3305 2.8223 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7806 -142.5480 -149.2131 -4.5204 24.3473 -0.4282

JOB |

Energies

Energy Value Units
SCF Done: -1518.50966124 Eh
Zero-point correction 0.488088 Eh
Thermal correction to Energy 0.513086 Eh
Thermal correction to Enthalpy 0.514030 Eh
Thermal correction to Gibbs Free Energy 0.428756 Eh
Sum of electronic and zero-point Energies -1518.021573 Eh
Sum of electronic and thermal Energies -1517.996575 Eh
Sum of electronic and thermal Enthalpies -1517.995631 Eh
Sum of electronic and thermal Free Energies -1518.080905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0417 -2.8509 0.0820 3.0363

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1952 -148.0355 -142.7935 -23.7741 0.0543 -0.2993

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