GENERAL INFO

Title: 000196209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 8 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: -2318.68390183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1325 -0.8804 4.3885 8.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5563 -223.0245 -204.1011 3.4762 6.0106 4.4968

JOB |

Energies

Energy Value Units
SCF Done: -2318.68390658 Eh
Zero-point correction 0.407650 Eh
Thermal correction to Energy 0.439095 Eh
Thermal correction to Enthalpy 0.440040 Eh
Thermal correction to Gibbs Free Energy 0.345575 Eh
Sum of electronic and zero-point Energies -2318.276256 Eh
Sum of electronic and thermal Energies -2318.244811 Eh
Sum of electronic and thermal Enthalpies -2318.243867 Eh
Sum of electronic and thermal Free Energies -2318.338331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1435 -0.5226 4.4290 8.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7418 -221.3654 -204.9880 4.8384 5.2987 7.4343

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