GENERAL INFO

Title: 000236023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16OS
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: -863.231734339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3490 1.0590 -0.5672 1.2510

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0787 -81.4777 -83.4099 -0.9131 -2.6076 2.5671

JOB |

Energies

Energy Value Units
SCF Done: -863.231724180 Eh
Zero-point correction 0.236754 Eh
Thermal correction to Energy 0.250546 Eh
Thermal correction to Enthalpy 0.251491 Eh
Thermal correction to Gibbs Free Energy 0.192988 Eh
Sum of electronic and zero-point Energies -862.994970 Eh
Sum of electronic and thermal Energies -862.981178 Eh
Sum of electronic and thermal Enthalpies -862.980234 Eh
Sum of electronic and thermal Free Energies -863.038736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4020 -1.1752 0.1511 1.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3396 -84.7055 -80.3676 1.6958 2.6134 -1.6432

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