GENERAL INFO

Title: 000060035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 1 S 2
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: -1850.46940100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4745 -2.7019 2.8374 5.2367

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3275 -152.9664 -181.4735 19.8030 -3.6846 -5.8063

JOB |

Energies

Energy Value Units
SCF Done: -1850.46931889 Eh
Zero-point correction 0.438650 Eh
Thermal correction to Energy 0.467658 Eh
Thermal correction to Enthalpy 0.468602 Eh
Thermal correction to Gibbs Free Energy 0.374829 Eh
Sum of electronic and zero-point Energies -1850.030669 Eh
Sum of electronic and thermal Energies -1850.001661 Eh
Sum of electronic and thermal Enthalpies -1850.000717 Eh
Sum of electronic and thermal Free Energies -1850.094490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0544 -1.7671 -2.8046 5.2371

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4540 -160.4682 -177.7225 -17.7142 -4.9720 7.7363

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