GENERAL INFO

Title: 000077289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 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: -752.426495395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 1.7893 0.0400 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4306 -74.7615 -73.1266 -8.4451 -0.1800 -0.0582

JOB |

Energies

Energy Value Units
SCF Done: -752.426500431 Eh
Zero-point correction 0.270414 Eh
Thermal correction to Energy 0.285049 Eh
Thermal correction to Enthalpy 0.285993 Eh
Thermal correction to Gibbs Free Energy 0.226833 Eh
Sum of electronic and zero-point Energies -752.156086 Eh
Sum of electronic and thermal Energies -752.141452 Eh
Sum of electronic and thermal Enthalpies -752.140507 Eh
Sum of electronic and thermal Free Energies -752.199668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5468 1.7840 0.0055 1.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1527 -74.4212 -73.1249 -7.6866 -0.0209 0.0041

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