GENERAL INFO

Title: 000004078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1795.08755906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6361 -0.6955 -1.4674 2.3052

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.6163 -154.0805 -173.7177 13.1492 4.9410 5.5400

JOB |

Energies

Energy Value Units
SCF Done: -1795.08761987 Eh
Zero-point correction 0.425168 Eh
Thermal correction to Energy 0.450358 Eh
Thermal correction to Enthalpy 0.451302 Eh
Thermal correction to Gibbs Free Energy 0.369431 Eh
Sum of electronic and zero-point Energies -1794.662452 Eh
Sum of electronic and thermal Energies -1794.637262 Eh
Sum of electronic and thermal Enthalpies -1794.636318 Eh
Sum of electronic and thermal Free Energies -1794.718189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1200 1.3822 1.4671 2.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7743 -146.0986 -173.5845 -2.4003 -1.8888 7.2352

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