GENERAL INFO

Title: 000269004
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO9S
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: -1941.64146837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8100 2.5076 0.0754 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.0282 -206.3942 -197.5035 -48.8794 7.7275 17.6025

JOB |

Energies

Energy Value Units
SCF Done: -1941.64131625 Eh
Zero-point correction 0.412095 Eh
Thermal correction to Energy 0.444318 Eh
Thermal correction to Enthalpy 0.445262 Eh
Thermal correction to Gibbs Free Energy 0.343554 Eh
Sum of electronic and zero-point Energies -1941.229221 Eh
Sum of electronic and thermal Energies -1941.196998 Eh
Sum of electronic and thermal Enthalpies -1941.196054 Eh
Sum of electronic and thermal Free Energies -1941.297762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1675 1.4993 0.0611 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5342 -179.6811 -195.6706 -42.4274 12.5610 3.0514

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