GENERAL INFO

Title: /vacuum/complexes h2szrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 11 O 3 S 1 Zr 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: -791.825674659 Eh
Zero-point correction 0.143722 Eh
Thermal correction to Energy 0.159342 Eh
Thermal correction to Enthalpy 0.160287 Eh
Thermal correction to Gibbs Free Energy 0.094978 Eh
Sum of electronic and zero-point Energies -791.681953 Eh
Sum of electronic and thermal Energies -791.666332 Eh
Sum of electronic and thermal Enthalpies -791.665388 Eh
Sum of electronic and thermal Free Energies -791.730697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -0.6710 2.5731 2.7702

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0913 -55.2932 -48.6970 -1.0314 -3.2607 -2.9903

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