GENERAL INFO

Title: 000142713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76157
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: -632.267040203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 0.0000 -0.3234 1.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5143 -44.9435 -52.1576 -0.0003 0.4943 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -632.267014973 Eh
Zero-point correction 0.144699 Eh
Thermal correction to Energy 0.151855 Eh
Thermal correction to Enthalpy 0.152800 Eh
Thermal correction to Gibbs Free Energy 0.113347 Eh
Sum of electronic and zero-point Energies -632.122316 Eh
Sum of electronic and thermal Energies -632.115160 Eh
Sum of electronic and thermal Enthalpies -632.114215 Eh
Sum of electronic and thermal Free Energies -632.153668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4297 0.0000 -0.2914 1.4591

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6358 -44.9437 -52.1814 0.0000 0.7020 0.0000

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