GENERAL INFO

Title: 000004414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109432
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 2 O 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1694.88650726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3224 -2.8496 8.8153 17.0575

Quadrupole moment

XX YY ZZ XY XZ YZ
-244.9800 -190.2723 -218.0004 -7.4595 46.8944 4.4354

JOB |

Energies

Energy Value Units
SCF Done: -1694.88649345 Eh
Zero-point correction 0.380772 Eh
Thermal correction to Energy 0.408273 Eh
Thermal correction to Enthalpy 0.409217 Eh
Thermal correction to Gibbs Free Energy 0.321009 Eh
Sum of electronic and zero-point Energies -1694.505721 Eh
Sum of electronic and thermal Energies -1694.478221 Eh
Sum of electronic and thermal Enthalpies -1694.477276 Eh
Sum of electronic and thermal Free Energies -1694.565484 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.1680 5.1546 -6.4042 16.3804

Quadrupole moment

XX YY ZZ XY XZ YZ
-246.6790 -194.5485 -207.3073 24.0405 -37.1697 10.1289

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