GENERAL INFO

Title: 000264184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20S
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: -752.427764372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1248 -1.7276 -0.0693 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0708 -75.0422 -72.9966 -3.1537 -0.1430 -0.0764

JOB |

Energies

Energy Value Units
SCF Done: -752.427762207 Eh
Zero-point correction 0.270507 Eh
Thermal correction to Energy 0.285205 Eh
Thermal correction to Enthalpy 0.286149 Eh
Thermal correction to Gibbs Free Energy 0.226339 Eh
Sum of electronic and zero-point Energies -752.157255 Eh
Sum of electronic and thermal Energies -752.142557 Eh
Sum of electronic and thermal Enthalpies -752.141613 Eh
Sum of electronic and thermal Free Energies -752.201424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1312 1.7285 0.0113 1.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0473 -74.8232 -72.9935 2.8660 0.0348 0.0110

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