GENERAL INFO

Title: 000014838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9123
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 N 4 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: -1764.09939449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6935 -5.1178 0.9320 7.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2458 -168.8697 -187.5729 -29.3393 14.9887 5.7706

JOB |

Energies

Energy Value Units
SCF Done: -1764.09938646 Eh
Zero-point correction 0.347642 Eh
Thermal correction to Energy 0.376641 Eh
Thermal correction to Enthalpy 0.377586 Eh
Thermal correction to Gibbs Free Energy 0.283158 Eh
Sum of electronic and zero-point Energies -1763.751745 Eh
Sum of electronic and thermal Energies -1763.722745 Eh
Sum of electronic and thermal Enthalpies -1763.721801 Eh
Sum of electronic and thermal Free Energies -1763.816228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7743 4.9304 1.3512 7.7121

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0965 -166.8586 -188.6159 -25.8422 -15.5987 -4.3467

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