GENERAL INFO

Title: /vacuum/complexes ncsrhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17337
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: -983.196689123 Eh
Zero-point correction 0.139111 Eh
Thermal correction to Energy 0.155157 Eh
Thermal correction to Enthalpy 0.156101 Eh
Thermal correction to Gibbs Free Energy 0.096246 Eh
Sum of electronic and zero-point Energies -983.057578 Eh
Sum of electronic and thermal Energies -983.041532 Eh
Sum of electronic and thermal Enthalpies -983.040588 Eh
Sum of electronic and thermal Free Energies -983.100444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8751 -1.0389 -0.7336 6.9917

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.4353 -45.1516 -39.6119 3.6169 -2.4514 0.4380

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