GENERAL INFO

Title: 000034295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21333
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: -631.077261230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2023 -0.6510 0.0325 1.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7900 -47.0248 -53.0202 2.2938 0.1516 -0.0616

JOB |

Energies

Energy Value Units
SCF Done: -631.077227834 Eh
Zero-point correction 0.119592 Eh
Thermal correction to Energy 0.126681 Eh
Thermal correction to Enthalpy 0.127625 Eh
Thermal correction to Gibbs Free Energy 0.087589 Eh
Sum of electronic and zero-point Energies -630.957636 Eh
Sum of electronic and thermal Energies -630.950547 Eh
Sum of electronic and thermal Enthalpies -630.949603 Eh
Sum of electronic and thermal Free Energies -630.989639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3672 -0.0444 0.0147 1.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5800 -44.7308 -53.0250 -2.0766 -0.0059 0.0045

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