GENERAL INFO

Title: 000284305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16S
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: -902.248618873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7437 1.4185 -0.4546 1.6648

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1300 -84.6720 -96.3215 8.5153 -1.5494 -1.4188

JOB |

Energies

Energy Value Units
SCF Done: -902.248615824 Eh
Zero-point correction 0.251630 Eh
Thermal correction to Energy 0.265304 Eh
Thermal correction to Enthalpy 0.266249 Eh
Thermal correction to Gibbs Free Energy 0.210021 Eh
Sum of electronic and zero-point Energies -901.996985 Eh
Sum of electronic and thermal Energies -901.983311 Eh
Sum of electronic and thermal Enthalpies -901.982367 Eh
Sum of electronic and thermal Free Energies -902.038595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7706 1.4273 0.3751 1.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8906 -84.3568 -96.1407 -8.0283 -1.6587 1.6758

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