GENERAL INFO

Title: /vacuum/complexes scntame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17172
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: -707.729789459 Eh
Zero-point correction 0.152270 Eh
Thermal correction to Energy 0.166786 Eh
Thermal correction to Enthalpy 0.167730 Eh
Thermal correction to Gibbs Free Energy 0.108935 Eh
Sum of electronic and zero-point Energies -707.577520 Eh
Sum of electronic and thermal Energies -707.563004 Eh
Sum of electronic and thermal Enthalpies -707.562060 Eh
Sum of electronic and thermal Free Energies -707.620854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1352 -1.7004 -0.0004 3.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7742 -79.7777 -78.9902 5.5733 0.0019 0.0001

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