GENERAL INFO

Title: /vacuum/complexes scnzrome3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 9 N 1 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: -883.729337366 Eh
Zero-point correction 0.134377 Eh
Thermal correction to Energy 0.151120 Eh
Thermal correction to Enthalpy 0.152065 Eh
Thermal correction to Gibbs Free Energy 0.083968 Eh
Sum of electronic and zero-point Energies -883.594961 Eh
Sum of electronic and thermal Energies -883.578217 Eh
Sum of electronic and thermal Enthalpies -883.577273 Eh
Sum of electronic and thermal Free Energies -883.645369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9373 1.2733 1.3651 5.2784

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4483 -78.1432 -80.9226 -1.8901 -2.9009 -1.4302

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