GENERAL INFO

Title: /vacuum/complexes h2stame4piram
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16569
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.799149306 Eh
Zero-point correction 0.161355 Eh
Thermal correction to Energy 0.174703 Eh
Thermal correction to Enthalpy 0.175647 Eh
Thermal correction to Gibbs Free Energy 0.120750 Eh
Sum of electronic and zero-point Energies -615.637794 Eh
Sum of electronic and thermal Energies -615.624446 Eh
Sum of electronic and thermal Enthalpies -615.623502 Eh
Sum of electronic and thermal Free Energies -615.678399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3072 0.0057 1.1286 5.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7246 -58.0363 -60.3590 -0.0229 -4.4958 -0.0118

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