GENERAL INFO

Title: 000225978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NS
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -802.911243278 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1650 -1.7910 1.1289 2.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1824 -74.9762 -73.9479 -2.5623 3.2071 5.9550

JOB |

Energies

Energy Value Units
SCF Done: -802.911155568 Eh
Zero-point correction 0.198673 Eh
Thermal correction to Energy 0.210689 Eh
Thermal correction to Enthalpy 0.211633 Eh
Thermal correction to Gibbs Free Energy 0.159103 Eh
Sum of electronic and zero-point Energies -802.712482 Eh
Sum of electronic and thermal Energies -802.700467 Eh
Sum of electronic and thermal Enthalpies -802.699523 Eh
Sum of electronic and thermal Free Energies -802.752053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9450 1.9573 1.0568 2.4168

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3677 -75.3631 -72.7741 -1.8884 -2.5631 -5.4469

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