GENERAL INFO

Title: /vacuum/complexes ncstame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 12 N 1 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: -707.767296506 Eh
Zero-point correction 0.152957 Eh
Thermal correction to Energy 0.166965 Eh
Thermal correction to Enthalpy 0.167909 Eh
Thermal correction to Gibbs Free Energy 0.111342 Eh
Sum of electronic and zero-point Energies -707.614339 Eh
Sum of electronic and thermal Energies -707.600331 Eh
Sum of electronic and thermal Enthalpies -707.599387 Eh
Sum of electronic and thermal Free Energies -707.655955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9036 -0.0002 0.0000 0.9036

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6266 -79.9406 -79.9392 -0.0009 0.0002 0.0001

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