GENERAL INFO

Title: 000107706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1807.50755373 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4171 -2.0529 -5.3106 10.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6213 -190.7632 -177.3456 -12.2916 -14.2536 -0.9289

JOB |

Energies

Energy Value Units
SCF Done: -1807.50737978 Eh
Zero-point correction 0.391385 Eh
Thermal correction to Energy 0.422052 Eh
Thermal correction to Enthalpy 0.422997 Eh
Thermal correction to Gibbs Free Energy 0.327766 Eh
Sum of electronic and zero-point Energies -1807.115995 Eh
Sum of electronic and thermal Energies -1807.085327 Eh
Sum of electronic and thermal Enthalpies -1807.084383 Eh
Sum of electronic and thermal Free Energies -1807.179614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8786 1.7883 4.6078 10.1617

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4513 -182.9243 -178.8978 12.1303 9.4242 5.6233

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