GENERAL INFO

Title: 000144497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 O 1 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: -940.462671669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0705 0.1030 -0.9736 5.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7946 -89.7300 -86.7704 3.0745 -4.0094 0.7987

JOB |

Energies

Energy Value Units
SCF Done: -940.462606799 Eh
Zero-point correction 0.273747 Eh
Thermal correction to Energy 0.286524 Eh
Thermal correction to Enthalpy 0.287468 Eh
Thermal correction to Gibbs Free Energy 0.235986 Eh
Sum of electronic and zero-point Energies -940.188860 Eh
Sum of electronic and thermal Energies -940.176083 Eh
Sum of electronic and thermal Enthalpies -940.175139 Eh
Sum of electronic and thermal Free Energies -940.226621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9803 -0.9939 0.9388 5.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9795 -89.5651 -86.7800 2.1486 -3.8510 -0.0028

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