GENERAL INFO

Title: /vacuum/complexes scnrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 N 1 O 5 Rh 1 S 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -983.186094538 Eh
Zero-point correction 0.138938 Eh
Thermal correction to Energy 0.154943 Eh
Thermal correction to Enthalpy 0.155887 Eh
Thermal correction to Gibbs Free Energy 0.097152 Eh
Sum of electronic and zero-point Energies -983.047157 Eh
Sum of electronic and thermal Energies -983.031151 Eh
Sum of electronic and thermal Enthalpies -983.030207 Eh
Sum of electronic and thermal Free Energies -983.088943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3742 -0.3511 -0.1177 7.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6924 -43.1776 -40.3479 -1.7298 0.7115 -0.9426

Report data Creative Commons License
This HTML file Creative Commons License