GENERAL INFO

Title: 000270882
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16S
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: -940.338872010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2521 0.9599 -0.0105 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4611 -92.0734 -100.5037 -0.6980 -0.0388 -0.1638

JOB |

Energies

Energy Value Units
SCF Done: -940.338885469 Eh
Zero-point correction 0.258418 Eh
Thermal correction to Energy 0.272297 Eh
Thermal correction to Enthalpy 0.273242 Eh
Thermal correction to Gibbs Free Energy 0.218491 Eh
Sum of electronic and zero-point Energies -940.080468 Eh
Sum of electronic and thermal Energies -940.066588 Eh
Sum of electronic and thermal Enthalpies -940.065644 Eh
Sum of electronic and thermal Free Energies -940.120395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2924 0.9050 -0.0040 1.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5449 -91.8623 -100.5062 -0.5464 -0.0247 -0.1066

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