GENERAL INFO

Title: 000254219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NOS
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: -1341.88951839 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 0.4349 1.6554 1.7134

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3061 -139.1528 -157.7091 6.9285 -0.8679 -0.9214

JOB |

Energies

Energy Value Units
SCF Done: -1341.88948212 Eh
Zero-point correction 0.404988 Eh
Thermal correction to Energy 0.429036 Eh
Thermal correction to Enthalpy 0.429980 Eh
Thermal correction to Gibbs Free Energy 0.349731 Eh
Sum of electronic and zero-point Energies -1341.484495 Eh
Sum of electronic and thermal Energies -1341.460446 Eh
Sum of electronic and thermal Enthalpies -1341.459502 Eh
Sum of electronic and thermal Free Energies -1341.539751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0784 0.6708 -1.5748 1.7135

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3132 -137.7507 -157.3199 -6.6014 -0.7709 3.6151

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