GENERAL INFO

Title: 000281064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NS2
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: -1241.34397468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0833 1.3788 0.7598 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0829 -101.3660 -92.6352 2.9013 2.7160 1.1616

JOB |

Energies

Energy Value Units
SCF Done: -1241.34396375 Eh
Zero-point correction 0.255111 Eh
Thermal correction to Energy 0.267748 Eh
Thermal correction to Enthalpy 0.268692 Eh
Thermal correction to Gibbs Free Energy 0.216851 Eh
Sum of electronic and zero-point Energies -1241.088852 Eh
Sum of electronic and thermal Energies -1241.076216 Eh
Sum of electronic and thermal Enthalpies -1241.075272 Eh
Sum of electronic and thermal Free Energies -1241.127113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1284 1.3644 0.7792 1.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2582 -101.2215 -92.2868 2.9132 2.7216 1.3404

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