GENERAL INFO

Title: 000028570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 S 2
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: -1148.03430707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5034 0.2096 -0.2660 0.6067

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3629 -82.9574 -88.1898 -1.4819 -3.1817 0.6092

JOB |

Energies

Energy Value Units
SCF Done: -1148.03430571 Eh
Zero-point correction 0.231612 Eh
Thermal correction to Energy 0.243455 Eh
Thermal correction to Enthalpy 0.244399 Eh
Thermal correction to Gibbs Free Energy 0.193379 Eh
Sum of electronic and zero-point Energies -1147.802693 Eh
Sum of electronic and thermal Energies -1147.790851 Eh
Sum of electronic and thermal Enthalpies -1147.789907 Eh
Sum of electronic and thermal Free Energies -1147.840927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5014 0.2700 0.2097 0.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6956 -83.5918 -87.4079 0.6155 -3.6305 -1.8639

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