GENERAL INFO

Title: 000080441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 S 3
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: -1469.88473159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0155 -0.0128 -3.7575 3.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7420 -79.7219 -88.8615 -0.0181 -0.0391 0.0168

JOB |

Energies

Energy Value Units
SCF Done: -1469.88471241 Eh
Zero-point correction 0.215746 Eh
Thermal correction to Energy 0.231398 Eh
Thermal correction to Enthalpy 0.232343 Eh
Thermal correction to Gibbs Free Energy 0.169836 Eh
Sum of electronic and zero-point Energies -1469.668966 Eh
Sum of electronic and thermal Energies -1469.653314 Eh
Sum of electronic and thermal Enthalpies -1469.652370 Eh
Sum of electronic and thermal Free Energies -1469.714876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0036 0.0197 3.7576 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7184 -79.7453 -87.2457 0.0150 0.0284 0.0005

Report data Creative Commons License
This HTML file Creative Commons License