GENERAL INFO

Title: 000109915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 3 O 4 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: -1711.22396760 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3794 2.1091 -1.2176 10.6613

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3233 -173.6774 -185.4279 16.0648 2.4455 -4.6070

JOB |

Energies

Energy Value Units
SCF Done: -1711.22395820 Eh
Zero-point correction 0.368836 Eh
Thermal correction to Energy 0.395617 Eh
Thermal correction to Enthalpy 0.396561 Eh
Thermal correction to Gibbs Free Energy 0.308880 Eh
Sum of electronic and zero-point Energies -1710.855123 Eh
Sum of electronic and thermal Energies -1710.828341 Eh
Sum of electronic and thermal Enthalpies -1710.827397 Eh
Sum of electronic and thermal Free Energies -1710.915078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2719 2.5672 -1.2474 10.6611

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6157 -173.4471 -185.1222 15.7862 2.4767 -4.5189

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