GENERAL INFO

Title: 000027143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18842
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: -1344.27511118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4897 -3.4669 -2.2506 4.1623

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0982 -139.5315 -154.1241 -1.5881 -2.7230 -2.5907

JOB |

Energies

Energy Value Units
SCF Done: -1344.27496355 Eh
Zero-point correction 0.452059 Eh
Thermal correction to Energy 0.475716 Eh
Thermal correction to Enthalpy 0.476660 Eh
Thermal correction to Gibbs Free Energy 0.396423 Eh
Sum of electronic and zero-point Energies -1343.822905 Eh
Sum of electronic and thermal Energies -1343.799248 Eh
Sum of electronic and thermal Enthalpies -1343.798304 Eh
Sum of electronic and thermal Free Energies -1343.878540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9981 -3.1789 2.4949 4.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2172 -139.9852 -154.0499 -0.8625 -1.4133 1.6361

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