GENERAL INFO

Title: 000141323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 S 1
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: -788.005440375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.1322 1.0960 1.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5940 -82.9337 -75.2215 0.0002 -0.0001 -0.6593

JOB |

Energies

Energy Value Units
SCF Done: -788.005399748 Eh
Zero-point correction 0.229873 Eh
Thermal correction to Energy 0.243004 Eh
Thermal correction to Enthalpy 0.243948 Eh
Thermal correction to Gibbs Free Energy 0.192058 Eh
Sum of electronic and zero-point Energies -787.775526 Eh
Sum of electronic and thermal Energies -787.762396 Eh
Sum of electronic and thermal Enthalpies -787.761452 Eh
Sum of electronic and thermal Free Energies -787.813341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.2205 -1.0819 1.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5939 -82.8988 -75.2081 -0.0001 0.0000 0.1904

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