GENERAL INFO

Title: 000123229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91481
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: -594.199173294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4730 -1.7369 0.3405 1.8321

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4478 -47.1928 -45.2748 2.0156 -0.6067 1.2463

JOB |

Energies

Energy Value Units
SCF Done: -594.199170111 Eh
Zero-point correction 0.135536 Eh
Thermal correction to Energy 0.144065 Eh
Thermal correction to Enthalpy 0.145010 Eh
Thermal correction to Gibbs Free Energy 0.101141 Eh
Sum of electronic and zero-point Energies -594.063634 Eh
Sum of electronic and thermal Energies -594.055105 Eh
Sum of electronic and thermal Enthalpies -594.054161 Eh
Sum of electronic and thermal Free Energies -594.098029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4608 1.7673 0.1454 1.8322

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.6378 -47.1721 -45.0057 1.8363 0.3800 -0.8634

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