GENERAL INFO

Title: 000004019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1684
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 3 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: -1891.33334541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5571 0.5643 -2.0190 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6817 -161.5589 -174.4016 -1.1969 4.3838 -0.1998

JOB |

Energies

Energy Value Units
SCF Done: -1891.33330801 Eh
Zero-point correction 0.437649 Eh
Thermal correction to Energy 0.464372 Eh
Thermal correction to Enthalpy 0.465316 Eh
Thermal correction to Gibbs Free Energy 0.378221 Eh
Sum of electronic and zero-point Energies -1890.895659 Eh
Sum of electronic and thermal Energies -1890.868936 Eh
Sum of electronic and thermal Enthalpies -1890.867992 Eh
Sum of electronic and thermal Free Energies -1890.955087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5366 -0.3169 -2.1072 4.1289

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.3399 -162.2970 -173.9087 -1.4091 -4.4572 2.5432

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