GENERAL INFO

Title: /vacuum/complexes ncscro3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 Cr 1 N 1 O 3 S 1
Calculation type: Single point TS
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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -803.897818228 Eh
Zero-point correction 0.020796 Eh
Thermal correction to Energy 0.028321 Eh
Thermal correction to Enthalpy 0.029265 Eh
Thermal correction to Gibbs Free Energy -0.013306 Eh
Sum of electronic and zero-point Energies -803.877023 Eh
Sum of electronic and thermal Energies -803.869497 Eh
Sum of electronic and thermal Enthalpies -803.868553 Eh
Sum of electronic and thermal Free Energies -803.911124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1376 0.9471 0.0000 0.9571

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7108 -87.0566 -65.2366 3.2136 0.0000 0.0000

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