GENERAL INFO

Title: 000214283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NOS
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: -1302.55613378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2542 -0.0379 3.9262 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8873 -130.0934 -145.7230 2.1662 -14.9525 -3.2417

JOB |

Energies

Energy Value Units
SCF Done: -1302.55599158 Eh
Zero-point correction 0.378004 Eh
Thermal correction to Energy 0.398797 Eh
Thermal correction to Enthalpy 0.399741 Eh
Thermal correction to Gibbs Free Energy 0.326462 Eh
Sum of electronic and zero-point Energies -1302.177987 Eh
Sum of electronic and thermal Energies -1302.157195 Eh
Sum of electronic and thermal Enthalpies -1302.156251 Eh
Sum of electronic and thermal Free Energies -1302.229530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1497 0.1554 -3.9555 4.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9812 -131.1308 -144.7643 -3.2682 -14.7105 -0.2461

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