GENERAL INFO

Title: 000292696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NOS
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: -1107.58630241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2673 2.4338 -2.6768 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0605 -108.4031 -117.9173 3.2881 11.1703 5.5072

JOB |

Energies

Energy Value Units
SCF Done: -1107.58624791 Eh
Zero-point correction 0.260465 Eh
Thermal correction to Energy 0.277460 Eh
Thermal correction to Enthalpy 0.278404 Eh
Thermal correction to Gibbs Free Energy 0.213557 Eh
Sum of electronic and zero-point Energies -1107.325783 Eh
Sum of electronic and thermal Energies -1107.308788 Eh
Sum of electronic and thermal Enthalpies -1107.307844 Eh
Sum of electronic and thermal Free Energies -1107.372691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3554 -3.0090 1.9493 3.8328

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2197 -118.3233 -107.6187 -11.0120 -4.1190 3.6296

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