GENERAL INFO

Title: 000074213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -634.673159190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4753 -1.7638 -0.5685 1.9131

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3274 -56.5445 -54.7361 0.1359 0.8999 -0.8180

JOB |

Energies

Energy Value Units
SCF Done: -634.673134220 Eh
Zero-point correction 0.183510 Eh
Thermal correction to Energy 0.193779 Eh
Thermal correction to Enthalpy 0.194723 Eh
Thermal correction to Gibbs Free Energy 0.148537 Eh
Sum of electronic and zero-point Energies -634.489624 Eh
Sum of electronic and thermal Energies -634.479355 Eh
Sum of electronic and thermal Enthalpies -634.478411 Eh
Sum of electronic and thermal Free Energies -634.524597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2694 -1.8702 0.2980 1.9129

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5560 -55.9152 -54.5324 -0.7073 0.8722 0.3534

Report data Creative Commons License
This HTML file Creative Commons License