GENERAL INFO

Title: 000264042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NOS
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: -954.180768495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9095 2.1504 -2.3148 3.2878

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5524 -96.8801 -91.8499 -1.2823 0.4214 8.7957

JOB |

Energies

Energy Value Units
SCF Done: -954.180680108 Eh
Zero-point correction 0.216211 Eh
Thermal correction to Energy 0.228265 Eh
Thermal correction to Enthalpy 0.229209 Eh
Thermal correction to Gibbs Free Energy 0.177006 Eh
Sum of electronic and zero-point Energies -953.964469 Eh
Sum of electronic and thermal Energies -953.952415 Eh
Sum of electronic and thermal Enthalpies -953.951471 Eh
Sum of electronic and thermal Free Energies -954.003674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3088 -2.9145 0.7747 3.2875

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0177 -99.2744 -88.0130 -4.5471 2.9328 6.0267

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