GENERAL INFO

Title: 000263629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NS
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: -918.289446865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0522 0.4757 -0.6529 1.3266

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9628 -95.8524 -85.6430 0.4643 -2.4380 0.5981

JOB |

Energies

Energy Value Units
SCF Done: -918.289468691 Eh
Zero-point correction 0.238864 Eh
Thermal correction to Energy 0.252815 Eh
Thermal correction to Enthalpy 0.253759 Eh
Thermal correction to Gibbs Free Energy 0.194365 Eh
Sum of electronic and zero-point Energies -918.050605 Eh
Sum of electronic and thermal Energies -918.036654 Eh
Sum of electronic and thermal Enthalpies -918.035710 Eh
Sum of electronic and thermal Free Energies -918.095104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1201 0.3926 0.5921 1.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9718 -95.8984 -85.9853 0.8098 -1.8367 -1.2129

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