GENERAL INFO

Title: /vacuum/complexes smetame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 15 S 1 Ta 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -654.809703508 Eh
Zero-point correction 0.180854 Eh
Thermal correction to Energy 0.195601 Eh
Thermal correction to Enthalpy 0.196545 Eh
Thermal correction to Gibbs Free Energy 0.136168 Eh
Sum of electronic and zero-point Energies -654.628849 Eh
Sum of electronic and thermal Energies -654.614103 Eh
Sum of electronic and thermal Enthalpies -654.613159 Eh
Sum of electronic and thermal Free Energies -654.673536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3417 1.0511 0.0674 1.7058

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1243 -77.8004 -78.8670 3.6768 0.3482 0.3086

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