GENERAL INFO

Title: 000187069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 22 N 3 O 8 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2013.26387924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9843 0.9991 0.8012 7.1007

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0563 -177.1584 -176.9330 -55.3195 10.4928 4.2280

JOB |

Energies

Energy Value Units
SCF Done: -2013.26389560 Eh
Zero-point correction 0.416074 Eh
Thermal correction to Energy 0.449289 Eh
Thermal correction to Enthalpy 0.450233 Eh
Thermal correction to Gibbs Free Energy 0.348579 Eh
Sum of electronic and zero-point Energies -2012.847822 Eh
Sum of electronic and thermal Energies -2012.814607 Eh
Sum of electronic and thermal Enthalpies -2012.813663 Eh
Sum of electronic and thermal Free Energies -2012.915317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4249 1.8229 -3.1350 9.1723

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2153 -174.9008 -191.0008 2.3509 42.2916 -3.4768

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