GENERAL INFO

Title: 000209822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 O 7 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: -1731.47683488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6607 -2.2860 -1.0738 2.6106

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6102 -176.4704 -178.4680 -1.8359 8.5873 4.9539

JOB |

Energies

Energy Value Units
SCF Done: -1731.47686996 Eh
Zero-point correction 0.381739 Eh
Thermal correction to Energy 0.411483 Eh
Thermal correction to Enthalpy 0.412427 Eh
Thermal correction to Gibbs Free Energy 0.318390 Eh
Sum of electronic and zero-point Energies -1731.095131 Eh
Sum of electronic and thermal Energies -1731.065387 Eh
Sum of electronic and thermal Enthalpies -1731.064443 Eh
Sum of electronic and thermal Free Energies -1731.158480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6452 2.2255 -1.2020 2.6104

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4936 -176.8018 -179.2353 -0.1747 -3.0424 -4.9349

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