GENERAL INFO

Title: 000263077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H12S
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: -595.424509001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9329 -1.1643 1.2442 1.9426

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6147 -47.9161 -46.5304 -1.6045 4.0727 0.0547

JOB |

Energies

Energy Value Units
SCF Done: -595.424569888 Eh
Zero-point correction 0.158235 Eh
Thermal correction to Energy 0.167201 Eh
Thermal correction to Enthalpy 0.168145 Eh
Thermal correction to Gibbs Free Energy 0.124414 Eh
Sum of electronic and zero-point Energies -595.266335 Eh
Sum of electronic and thermal Energies -595.257369 Eh
Sum of electronic and thermal Enthalpies -595.256425 Eh
Sum of electronic and thermal Free Energies -595.300156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9161 -1.5096 0.8099 1.9427

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.1239 -47.6568 -46.6444 -2.4085 3.1642 -0.3990

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