GENERAL INFO

Title: 000268998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164109
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: -1941.63827312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1274 1.3405 -3.8822 4.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.2910 -191.3087 -200.4209 -1.8710 -23.7364 -5.4273

JOB |

Energies

Energy Value Units
SCF Done: -1941.63836746 Eh
Zero-point correction 0.411950 Eh
Thermal correction to Energy 0.444136 Eh
Thermal correction to Enthalpy 0.445080 Eh
Thermal correction to Gibbs Free Energy 0.344125 Eh
Sum of electronic and zero-point Energies -1941.226418 Eh
Sum of electronic and thermal Energies -1941.194231 Eh
Sum of electronic and thermal Enthalpies -1941.193287 Eh
Sum of electronic and thermal Free Energies -1941.294243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7081 -0.1951 -3.8972 4.2596

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.1936 -200.2053 -191.8350 -14.7707 -15.5607 -8.2803

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