GENERAL INFO

Title: 000244004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14S
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: -748.825499208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5801 -0.3245 -0.7444 0.9980

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8990 -71.8600 -68.6881 1.3520 -0.9414 1.8040

JOB |

Energies

Energy Value Units
SCF Done: -748.825529112 Eh
Zero-point correction 0.203610 Eh
Thermal correction to Energy 0.214890 Eh
Thermal correction to Enthalpy 0.215834 Eh
Thermal correction to Gibbs Free Energy 0.166808 Eh
Sum of electronic and zero-point Energies -748.621919 Eh
Sum of electronic and thermal Energies -748.610639 Eh
Sum of electronic and thermal Enthalpies -748.609695 Eh
Sum of electronic and thermal Free Energies -748.658721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6559 0.6915 -0.2967 0.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9920 -68.4416 -71.7613 0.1329 1.7654 -1.9394

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