GENERAL INFO

Title: 000215997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H20NS2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1433.15732402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3877 4.0472 1.1575 9.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8117 -95.1194 -106.9364 -8.0925 -2.9774 5.3122

JOB |

Energies

Energy Value Units
SCF Done: -1433.15740098 Eh
Zero-point correction 0.317193 Eh
Thermal correction to Energy 0.334585 Eh
Thermal correction to Enthalpy 0.335529 Eh
Thermal correction to Gibbs Free Energy 0.271741 Eh
Sum of electronic and zero-point Energies -1432.840208 Eh
Sum of electronic and thermal Energies -1432.822816 Eh
Sum of electronic and thermal Enthalpies -1432.821872 Eh
Sum of electronic and thermal Free Energies -1432.885660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8829 -3.7408 -0.5798 9.6559

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7879 -96.0913 -106.9133 7.9537 1.6325 4.9784

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