GENERAL INFO

Title: /vacuum/complexes nhcmosh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 7 Mo 1 N 2 S 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1490.67457961 Eh
Zero-point correction 0.102920 Eh
Thermal correction to Energy 0.115217 Eh
Thermal correction to Enthalpy 0.116162 Eh
Thermal correction to Gibbs Free Energy 0.061661 Eh
Sum of electronic and zero-point Energies -1490.571660 Eh
Sum of electronic and thermal Energies -1490.559362 Eh
Sum of electronic and thermal Enthalpies -1490.558418 Eh
Sum of electronic and thermal Free Energies -1490.612919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8130 0.3382 1.4761 6.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9293 -70.7935 -88.7417 -1.0466 -0.6833 1.8156

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