GENERAL INFO

Title: /vacuum/complexes scnauph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 Au 1 N 1 P 1 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -970.020502250 Eh
Zero-point correction 0.037604 Eh
Thermal correction to Energy 0.045699 Eh
Thermal correction to Enthalpy 0.046644 Eh
Thermal correction to Gibbs Free Energy 0.000681 Eh
Sum of electronic and zero-point Energies -969.982899 Eh
Sum of electronic and thermal Energies -969.974803 Eh
Sum of electronic and thermal Enthalpies -969.973859 Eh
Sum of electronic and thermal Free Energies -970.019822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8419 9.5585 0.0000 10.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9072 -74.6356 -62.3784 -7.6144 0.0000 0.0000

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