GENERAL INFO

Title: 000194425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 5 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: -2093.21411077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6442 -0.1223 5.1399 10.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.8857 -196.7132 -201.8579 11.7402 -19.9181 4.3642

JOB |

Energies

Energy Value Units
SCF Done: -2093.21413572 Eh
Zero-point correction 0.393033 Eh
Thermal correction to Energy 0.423446 Eh
Thermal correction to Enthalpy 0.424390 Eh
Thermal correction to Gibbs Free Energy 0.325582 Eh
Sum of electronic and zero-point Energies -2092.821103 Eh
Sum of electronic and thermal Energies -2092.790690 Eh
Sum of electronic and thermal Enthalpies -2092.789746 Eh
Sum of electronic and thermal Free Energies -2092.888553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6434 0.0655 -5.1431 10.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5730 -195.5171 -201.4737 -10.4982 21.1016 3.1542

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