GENERAL INFO

Title: 000292000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NOS
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: -1186.09591271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6129 -2.3519 0.5521 3.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5296 -123.6055 -113.5186 -7.9156 8.3913 0.0678

JOB |

Energies

Energy Value Units
SCF Done: -1186.09585174 Eh
Zero-point correction 0.315025 Eh
Thermal correction to Energy 0.335424 Eh
Thermal correction to Enthalpy 0.336368 Eh
Thermal correction to Gibbs Free Energy 0.263796 Eh
Sum of electronic and zero-point Energies -1185.780827 Eh
Sum of electronic and thermal Energies -1185.760428 Eh
Sum of electronic and thermal Enthalpies -1185.759483 Eh
Sum of electronic and thermal Free Energies -1185.832055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8147 -2.1120 0.5296 3.5586

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5727 -120.2976 -116.3711 -8.8229 7.9206 -1.0134

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