GENERAL INFO

Title: 000182784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1940.07834343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2150 -2.5359 3.0338 9.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8251 -228.1894 -220.3698 -7.9200 -11.9594 -14.4107

JOB |

Energies

Energy Value Units
SCF Done: -1940.07821523 Eh
Zero-point correction 0.445678 Eh
Thermal correction to Energy 0.478025 Eh
Thermal correction to Enthalpy 0.478969 Eh
Thermal correction to Gibbs Free Energy 0.379224 Eh
Sum of electronic and zero-point Energies -1939.632537 Eh
Sum of electronic and thermal Energies -1939.600190 Eh
Sum of electronic and thermal Enthalpies -1939.599246 Eh
Sum of electronic and thermal Free Energies -1939.698991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7258 4.2958 -2.2265 9.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.1588 -209.3269 -210.2026 34.1221 -2.8766 3.5975

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