GENERAL INFO

Title: /vacuum/complexes shzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -791.486578376 Eh
Zero-point correction 0.132953 Eh
Thermal correction to Energy 0.148259 Eh
Thermal correction to Enthalpy 0.149203 Eh
Thermal correction to Gibbs Free Energy 0.085273 Eh
Sum of electronic and zero-point Energies -791.353625 Eh
Sum of electronic and thermal Energies -791.338319 Eh
Sum of electronic and thermal Enthalpies -791.337375 Eh
Sum of electronic and thermal Free Energies -791.401305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7398 0.0021 -3.6049 3.6800

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5490 -68.6844 -79.8677 0.0011 4.0083 0.0072

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