GENERAL INFO

Title: 000104758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 O 6 S 1
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: -1879.96575871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7551 7.1263 1.7642 7.3802

Quadrupole moment

XX YY ZZ XY XZ YZ
-218.9920 -186.7710 -199.0906 -12.4271 -50.0371 13.6418

JOB |

Energies

Energy Value Units
SCF Done: -1879.96577658 Eh
Zero-point correction 0.407268 Eh
Thermal correction to Energy 0.439344 Eh
Thermal correction to Enthalpy 0.440289 Eh
Thermal correction to Gibbs Free Energy 0.335683 Eh
Sum of electronic and zero-point Energies -1879.558508 Eh
Sum of electronic and thermal Energies -1879.526432 Eh
Sum of electronic and thermal Enthalpies -1879.525488 Eh
Sum of electronic and thermal Free Energies -1879.630094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6875 7.1640 -1.6335 7.3800

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.2238 -173.3043 -202.3193 -33.4921 -37.4117 4.5229

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