GENERAL INFO

Title: /vacuum/complexes ncsznch3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 N 1 S 1 Zn 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -758.141169288 Eh
Zero-point correction 0.046505 Eh
Thermal correction to Energy 0.053581 Eh
Thermal correction to Enthalpy 0.054525 Eh
Thermal correction to Gibbs Free Energy 0.014046 Eh
Sum of electronic and zero-point Energies -758.094665 Eh
Sum of electronic and thermal Energies -758.087588 Eh
Sum of electronic and thermal Enthalpies -758.086644 Eh
Sum of electronic and thermal Free Energies -758.127124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 -4.6971 0.0000 4.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4462 -52.6384 -44.4453 0.0352 0.0000 0.0000

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