GENERAL INFO

Title: 000145504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -672.705008400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0809 -2.0291 -0.0760 2.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8560 -59.7938 -59.4245 2.0052 1.9020 1.4304

JOB |

Energies

Energy Value Units
SCF Done: -672.704977467 Eh
Zero-point correction 0.191015 Eh
Thermal correction to Energy 0.202101 Eh
Thermal correction to Enthalpy 0.203046 Eh
Thermal correction to Gibbs Free Energy 0.153783 Eh
Sum of electronic and zero-point Energies -672.513963 Eh
Sum of electronic and thermal Energies -672.502876 Eh
Sum of electronic and thermal Enthalpies -672.501932 Eh
Sum of electronic and thermal Free Energies -672.551194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2315 -1.5892 -1.2456 2.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5992 -58.1965 -60.8083 -2.1711 -1.3491 0.3459

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