GENERAL INFO

Title: 000201335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 O 1 S 1
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: -1344.29741257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1105 0.9558 -2.0559 3.8491

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2405 -148.7989 -150.6769 -1.4411 4.2522 -10.2149

JOB |

Energies

Energy Value Units
SCF Done: -1344.29737484 Eh
Zero-point correction 0.449026 Eh
Thermal correction to Energy 0.475844 Eh
Thermal correction to Enthalpy 0.476789 Eh
Thermal correction to Gibbs Free Energy 0.384486 Eh
Sum of electronic and zero-point Energies -1343.848349 Eh
Sum of electronic and thermal Energies -1343.821530 Eh
Sum of electronic and thermal Enthalpies -1343.820586 Eh
Sum of electronic and thermal Free Energies -1343.912888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1281 -0.9711 2.0216 3.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0930 -148.0711 -151.1847 1.5567 -4.7979 -10.2368

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