GENERAL INFO

Title: 000081553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52907
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: -672.736466158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9296 1.3607 1.0542 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3001 -59.4622 -58.8354 4.2408 2.7324 -0.1329

JOB |

Energies

Energy Value Units
SCF Done: -672.736409508 Eh
Zero-point correction 0.195290 Eh
Thermal correction to Energy 0.204643 Eh
Thermal correction to Enthalpy 0.205587 Eh
Thermal correction to Gibbs Free Energy 0.160541 Eh
Sum of electronic and zero-point Energies -672.541120 Eh
Sum of electronic and thermal Energies -672.531767 Eh
Sum of electronic and thermal Enthalpies -672.530823 Eh
Sum of electronic and thermal Free Energies -672.575869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0062 1.3455 1.0023 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2282 -58.9510 -58.6967 4.0091 2.2934 0.1438

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