GENERAL INFO

Title: 000077287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 28 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: -909.430555983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5717 -0.5882 -1.2082 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7138 -97.4443 -99.1613 6.8377 8.8772 2.1247

JOB |

Energies

Energy Value Units
SCF Done: -909.430553913 Eh
Zero-point correction 0.381677 Eh
Thermal correction to Energy 0.401905 Eh
Thermal correction to Enthalpy 0.402849 Eh
Thermal correction to Gibbs Free Energy 0.328552 Eh
Sum of electronic and zero-point Energies -909.048877 Eh
Sum of electronic and thermal Energies -909.028649 Eh
Sum of electronic and thermal Enthalpies -909.027705 Eh
Sum of electronic and thermal Free Energies -909.102002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5748 0.5766 1.2098 2.0679

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2400 -97.4887 -99.0568 -6.4780 -8.2883 2.1543

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