GENERAL INFO

Title: /vacuum/complexes nme3rush4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 13 N 1 Ru 1 S 4
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: -1864.69487141 Eh
Zero-point correction 0.164588 Eh
Thermal correction to Energy 0.179707 Eh
Thermal correction to Enthalpy 0.180651 Eh
Thermal correction to Gibbs Free Energy 0.123376 Eh
Sum of electronic and zero-point Energies -1864.530283 Eh
Sum of electronic and thermal Energies -1864.515165 Eh
Sum of electronic and thermal Enthalpies -1864.514220 Eh
Sum of electronic and thermal Free Energies -1864.571496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3213 0.6518 0.2433 7.3543

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3874 -103.0702 -105.2423 -2.9134 -4.3408 -0.1732

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