GENERAL INFO

Title: 000224212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H31NS2
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: -1440.00802635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 0.3164 2.8243 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9227 -129.6837 -135.9525 -4.0457 -20.7543 0.7128

JOB |

Energies

Energy Value Units
SCF Done: -1440.00791563 Eh
Zero-point correction 0.432543 Eh
Thermal correction to Energy 0.456517 Eh
Thermal correction to Enthalpy 0.457462 Eh
Thermal correction to Gibbs Free Energy 0.371839 Eh
Sum of electronic and zero-point Energies -1439.575373 Eh
Sum of electronic and thermal Energies -1439.551398 Eh
Sum of electronic and thermal Enthalpies -1439.550454 Eh
Sum of electronic and thermal Free Energies -1439.636077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0396 -2.8516 0.0781 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1263 -134.7098 -129.9888 -20.3226 0.0643 -0.2576

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