GENERAL INFO

Title: 000292021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NOS
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: -1225.34398378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2295 -5.8386 0.3435 5.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5223 -138.0104 -127.4935 6.2161 -0.9398 -7.6129

JOB |

Energies

Energy Value Units
SCF Done: -1225.34390886 Eh
Zero-point correction 0.344249 Eh
Thermal correction to Energy 0.365059 Eh
Thermal correction to Enthalpy 0.366003 Eh
Thermal correction to Gibbs Free Energy 0.293487 Eh
Sum of electronic and zero-point Energies -1224.999659 Eh
Sum of electronic and thermal Energies -1224.978850 Eh
Sum of electronic and thermal Enthalpies -1224.977906 Eh
Sum of electronic and thermal Free Energies -1225.050422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4513 5.7697 -0.8783 5.8536

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9632 -137.5381 -126.3998 -6.1460 1.5115 -5.9732

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