GENERAL INFO

Title: 000085467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 1 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: -1825.94008167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2278 3.6008 -2.6092 6.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9930 -182.4300 -200.2109 5.2339 -9.7350 5.1065

JOB |

Energies

Energy Value Units
SCF Done: -1825.94014015 Eh
Zero-point correction 0.344218 Eh
Thermal correction to Energy 0.372769 Eh
Thermal correction to Enthalpy 0.373713 Eh
Thermal correction to Gibbs Free Energy 0.281221 Eh
Sum of electronic and zero-point Energies -1825.595922 Eh
Sum of electronic and thermal Energies -1825.567371 Eh
Sum of electronic and thermal Enthalpies -1825.566427 Eh
Sum of electronic and thermal Free Energies -1825.658920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3352 -2.5675 -3.4708 6.8631

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9515 -181.8723 -201.7095 -0.7886 9.0051 -0.0427

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