GENERAL INFO

Title: 000178889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 2 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: -1808.43039145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5726 5.1025 3.3623 6.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.0417 -161.3774 -191.2405 18.4665 36.6375 -9.6050

JOB |

Energies

Energy Value Units
SCF Done: -1808.43033284 Eh
Zero-point correction 0.398884 Eh
Thermal correction to Energy 0.430332 Eh
Thermal correction to Enthalpy 0.431276 Eh
Thermal correction to Gibbs Free Energy 0.331163 Eh
Sum of electronic and zero-point Energies -1808.031449 Eh
Sum of electronic and thermal Energies -1808.000001 Eh
Sum of electronic and thermal Enthalpies -1807.999057 Eh
Sum of electronic and thermal Free Energies -1808.099170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9575 -4.7097 3.7153 6.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.8007 -158.4955 -190.7704 10.3860 -36.8813 3.9121

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