GENERAL INFO

Title: 000034296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -631.079142082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 -1.2139 -0.0768 1.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3435 -47.6159 -53.0139 2.2730 0.1858 0.3289

JOB |

Energies

Energy Value Units
SCF Done: -631.079121475 Eh
Zero-point correction 0.119945 Eh
Thermal correction to Energy 0.127655 Eh
Thermal correction to Enthalpy 0.128599 Eh
Thermal correction to Gibbs Free Energy 0.087756 Eh
Sum of electronic and zero-point Energies -630.959177 Eh
Sum of electronic and thermal Energies -630.951467 Eh
Sum of electronic and thermal Enthalpies -630.950522 Eh
Sum of electronic and thermal Free Energies -630.991366 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3033 -1.1959 -0.0001 1.2337

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6559 -46.7627 -53.0338 -2.3738 -0.0005 0.0019

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