GENERAL INFO

Title: 000220446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18S
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: -789.277702930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9827 -0.9495 0.1745 2.2052

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7735 -76.7949 -76.3569 3.5080 -2.2235 -0.9985

JOB |

Energies

Energy Value Units
SCF Done: -789.277712533 Eh
Zero-point correction 0.254538 Eh
Thermal correction to Energy 0.266371 Eh
Thermal correction to Enthalpy 0.267315 Eh
Thermal correction to Gibbs Free Energy 0.218428 Eh
Sum of electronic and zero-point Energies -789.023174 Eh
Sum of electronic and thermal Energies -789.011342 Eh
Sum of electronic and thermal Enthalpies -789.010398 Eh
Sum of electronic and thermal Free Energies -789.059284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0291 -0.8534 -0.1206 2.2045

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1256 -76.2593 -76.4540 -2.9309 -1.9318 1.1329

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