GENERAL INFO

Title: 000015711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -594.236198998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4205 2.3358 0.0742 2.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9186 -49.1120 -45.5597 0.5409 -1.0048 -0.5084

JOB |

Energies

Energy Value Units
SCF Done: -594.236196991 Eh
Zero-point correction 0.139314 Eh
Thermal correction to Energy 0.146020 Eh
Thermal correction to Enthalpy 0.146964 Eh
Thermal correction to Gibbs Free Energy 0.108707 Eh
Sum of electronic and zero-point Energies -594.096883 Eh
Sum of electronic and thermal Energies -594.090177 Eh
Sum of electronic and thermal Enthalpies -594.089233 Eh
Sum of electronic and thermal Free Energies -594.127490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3363 2.3504 0.0386 2.3746

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8989 -48.1988 -45.5354 0.1935 -1.0442 -0.4158

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