GENERAL INFO

Title: 000145505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -633.454518298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 1.1392 1.6087 1.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9187 -52.0377 -54.1621 2.2487 0.1223 0.5161

JOB |

Energies

Energy Value Units
SCF Done: -633.454525030 Eh
Zero-point correction 0.163501 Eh
Thermal correction to Energy 0.173234 Eh
Thermal correction to Enthalpy 0.174178 Eh
Thermal correction to Gibbs Free Energy 0.128192 Eh
Sum of electronic and zero-point Energies -633.291024 Eh
Sum of electronic and thermal Energies -633.281291 Eh
Sum of electronic and thermal Enthalpies -633.280347 Eh
Sum of electronic and thermal Free Energies -633.326333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1348 1.4445 1.3348 1.9714

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2724 -52.0341 -54.1864 1.2296 0.3387 0.5290

Report data Creative Commons License
This HTML file Creative Commons License