GENERAL INFO

Title: 000257108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17NOS
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: -1222.95174325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3065 -1.4517 4.0985 5.4624

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3117 -132.2318 -132.9099 3.1236 1.1141 8.5001

JOB |

Energies

Energy Value Units
SCF Done: -1222.95168327 Eh
Zero-point correction 0.299551 Eh
Thermal correction to Energy 0.318503 Eh
Thermal correction to Enthalpy 0.319447 Eh
Thermal correction to Gibbs Free Energy 0.250845 Eh
Sum of electronic and zero-point Energies -1222.652133 Eh
Sum of electronic and thermal Energies -1222.633180 Eh
Sum of electronic and thermal Enthalpies -1222.632236 Eh
Sum of electronic and thermal Free Energies -1222.700838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3949 2.1832 3.6802 5.4622

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6513 -124.4698 -139.9258 3.1458 -1.8973 -1.6630

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