GENERAL INFO

Title: 000175208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1935.34830712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7771 4.9964 1.4816 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.2080 -190.8202 -200.9039 6.5428 20.6356 16.5437

JOB |

Energies

Energy Value Units
SCF Done: -1935.34830153 Eh
Zero-point correction 0.356758 Eh
Thermal correction to Energy 0.386089 Eh
Thermal correction to Enthalpy 0.387033 Eh
Thermal correction to Gibbs Free Energy 0.294485 Eh
Sum of electronic and zero-point Energies -1934.991544 Eh
Sum of electronic and thermal Energies -1934.962213 Eh
Sum of electronic and thermal Enthalpies -1934.961269 Eh
Sum of electronic and thermal Free Energies -1935.053817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7445 -5.0833 -1.1974 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.9046 -187.0812 -202.2368 -6.5853 -20.0741 16.1897

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