GENERAL INFO

Title: 000111429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -789.268244185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2888 2.2344 0.7352 2.3699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3398 -78.5644 -77.0896 -1.0384 -3.1993 -1.9530

JOB |

Energies

Energy Value Units
SCF Done: -789.268142250 Eh
Zero-point correction 0.252455 Eh
Thermal correction to Energy 0.264489 Eh
Thermal correction to Enthalpy 0.265433 Eh
Thermal correction to Gibbs Free Energy 0.215507 Eh
Sum of electronic and zero-point Energies -789.015688 Eh
Sum of electronic and thermal Energies -789.003654 Eh
Sum of electronic and thermal Enthalpies -789.002709 Eh
Sum of electronic and thermal Free Energies -789.052635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1211 -2.2526 0.7262 2.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5423 -77.8520 -77.1226 -0.7428 3.1482 1.6343

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