GENERAL INFO

Title: 000222705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H20S
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: -790.482575855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0696 -1.5207 -0.8563 1.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2578 -80.7292 -77.7893 0.9519 0.8372 -0.9148

JOB |

Energies

Energy Value Units
SCF Done: -790.482475007 Eh
Zero-point correction 0.278131 Eh
Thermal correction to Energy 0.290625 Eh
Thermal correction to Enthalpy 0.291569 Eh
Thermal correction to Gibbs Free Energy 0.237329 Eh
Sum of electronic and zero-point Energies -790.204344 Eh
Sum of electronic and thermal Energies -790.191850 Eh
Sum of electronic and thermal Enthalpies -790.190906 Eh
Sum of electronic and thermal Free Energies -790.245146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0659 1.6243 0.6387 1.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2608 -80.7332 -77.5327 -1.1125 -0.7278 -0.3640

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