GENERAL INFO

Title: 000009247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -632.268759869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 -0.1166 -1.8290 2.6861

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8490 -47.8209 -50.8905 0.0595 3.2982 -0.2373

JOB |

Energies

Energy Value Units
SCF Done: -632.268705690 Eh
Zero-point correction 0.146400 Eh
Thermal correction to Energy 0.153063 Eh
Thermal correction to Enthalpy 0.154007 Eh
Thermal correction to Gibbs Free Energy 0.115556 Eh
Sum of electronic and zero-point Energies -632.122306 Eh
Sum of electronic and thermal Energies -632.115643 Eh
Sum of electronic and thermal Enthalpies -632.114699 Eh
Sum of electronic and thermal Free Energies -632.153150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 0.0774 1.4841 2.6862

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7895 -47.8192 -49.6051 0.0804 -1.9041 -0.1618

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