GENERAL INFO

Title: 000253938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO7S
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: -1753.35612833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6327 1.0111 5.9011 7.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0548 -172.1177 -179.1351 -3.9166 -8.7830 -6.7210

JOB |

Energies

Energy Value Units
SCF Done: -1753.35606519 Eh
Zero-point correction 0.399918 Eh
Thermal correction to Energy 0.428504 Eh
Thermal correction to Enthalpy 0.429448 Eh
Thermal correction to Gibbs Free Energy 0.338453 Eh
Sum of electronic and zero-point Energies -1752.956147 Eh
Sum of electronic and thermal Energies -1752.927562 Eh
Sum of electronic and thermal Enthalpies -1752.926617 Eh
Sum of electronic and thermal Free Energies -1753.017613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7342 -1.9164 -5.6066 7.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2317 -168.2235 -180.3381 -6.5693 -3.1893 8.1088

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