GENERAL INFO

Title: 000038356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 3 O 2 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: -1925.38754727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1962 -3.1208 2.9282 7.5303

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.9662 -181.3968 -178.4305 -17.6449 23.3767 -0.5616

JOB |

Energies

Energy Value Units
SCF Done: -1925.38750836 Eh
Zero-point correction 0.442754 Eh
Thermal correction to Energy 0.470696 Eh
Thermal correction to Enthalpy 0.471640 Eh
Thermal correction to Gibbs Free Energy 0.383132 Eh
Sum of electronic and zero-point Energies -1924.944754 Eh
Sum of electronic and thermal Energies -1924.916813 Eh
Sum of electronic and thermal Enthalpies -1924.915869 Eh
Sum of electronic and thermal Free Energies -1925.004376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2063 2.9930 -3.0376 7.5301

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.0796 -182.3188 -177.7140 15.9111 -23.4816 0.0077

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