GENERAL INFO

Title: /vacuum/complexes shtame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 13 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: -615.496143077 Eh
Zero-point correction 0.150999 Eh
Thermal correction to Energy 0.163888 Eh
Thermal correction to Enthalpy 0.164833 Eh
Thermal correction to Gibbs Free Energy 0.112133 Eh
Sum of electronic and zero-point Energies -615.345144 Eh
Sum of electronic and thermal Energies -615.332255 Eh
Sum of electronic and thermal Enthalpies -615.331311 Eh
Sum of electronic and thermal Free Energies -615.384010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1091 0.0036 0.8543 0.8612

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1290 -72.2432 -67.5568 0.0131 3.0515 0.0190

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