GENERAL INFO

Title: 000149248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 17 N 3 O 5 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: -1746.86999511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3006 3.1877 -2.0700 4.4429

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.9642 -189.8868 -175.9091 40.9549 2.2972 2.2913

JOB |

Energies

Energy Value Units
SCF Done: -1746.86992004 Eh
Zero-point correction 0.341270 Eh
Thermal correction to Energy 0.368255 Eh
Thermal correction to Enthalpy 0.369199 Eh
Thermal correction to Gibbs Free Energy 0.278754 Eh
Sum of electronic and zero-point Energies -1746.528650 Eh
Sum of electronic and thermal Energies -1746.501665 Eh
Sum of electronic and thermal Enthalpies -1746.500721 Eh
Sum of electronic and thermal Free Energies -1746.591166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6127 2.3637 2.7060 4.4425

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.1869 -178.8630 -177.7123 -30.3150 -8.6304 -4.0941

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