GENERAL INFO

Title: 000015620
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -634.673762994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5194 1.7278 -0.0154 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4307 -54.7306 -53.9591 -5.5432 0.0348 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -634.673768892 Eh
Zero-point correction 0.186684 Eh
Thermal correction to Energy 0.197120 Eh
Thermal correction to Enthalpy 0.198065 Eh
Thermal correction to Gibbs Free Energy 0.150018 Eh
Sum of electronic and zero-point Energies -634.487085 Eh
Sum of electronic and thermal Energies -634.476648 Eh
Sum of electronic and thermal Enthalpies -634.475704 Eh
Sum of electronic and thermal Free Energies -634.523751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5551 1.7167 0.0046 1.8042

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2924 -54.3392 -53.9589 5.0095 0.0060 0.0019

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