GENERAL INFO

Title: 000012339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -595.423283314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3116 -1.0127 1.1181 1.9989

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6795 -45.8708 -47.8371 4.6720 -2.2245 -0.3221

JOB |

Energies

Energy Value Units
SCF Done: -595.423263489 Eh
Zero-point correction 0.158594 Eh
Thermal correction to Energy 0.167680 Eh
Thermal correction to Enthalpy 0.168624 Eh
Thermal correction to Gibbs Free Energy 0.123970 Eh
Sum of electronic and zero-point Energies -595.264669 Eh
Sum of electronic and thermal Energies -595.255584 Eh
Sum of electronic and thermal Enthalpies -595.254640 Eh
Sum of electronic and thermal Free Energies -595.299293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3279 1.1262 0.9815 1.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0105 -45.6985 -47.7555 4.5118 1.2967 0.2208

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