GENERAL INFO

Title: 000004230
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1862.69772270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5702 -6.8228 1.5618 9.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5925 -176.6594 -211.6181 24.0253 -24.2419 6.7398

JOB |

Energies

Energy Value Units
SCF Done: -1862.69775776 Eh
Zero-point correction 0.411328 Eh
Thermal correction to Energy 0.441733 Eh
Thermal correction to Enthalpy 0.442677 Eh
Thermal correction to Gibbs Free Energy 0.344941 Eh
Sum of electronic and zero-point Energies -1862.286430 Eh
Sum of electronic and thermal Energies -1862.256025 Eh
Sum of electronic and thermal Enthalpies -1862.255081 Eh
Sum of electronic and thermal Free Energies -1862.352816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3009 -6.0484 1.5083 9.6000

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8197 -196.6942 -197.5122 -27.6357 -11.9423 -17.0133

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