GENERAL INFO

Title: 000174616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 N 3 O 6 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: -1899.48153423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1270 7.3177 -0.9437 8.9848

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7636 -218.3773 -202.0316 10.1501 -9.4632 4.9254

JOB |

Energies

Energy Value Units
SCF Done: -1899.48153371 Eh
Zero-point correction 0.382649 Eh
Thermal correction to Energy 0.411280 Eh
Thermal correction to Enthalpy 0.412224 Eh
Thermal correction to Gibbs Free Energy 0.322833 Eh
Sum of electronic and zero-point Energies -1899.098884 Eh
Sum of electronic and thermal Energies -1899.070254 Eh
Sum of electronic and thermal Enthalpies -1899.069309 Eh
Sum of electronic and thermal Free Energies -1899.158700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1295 7.5443 -2.5986 8.9845

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0003 -208.8629 -205.9639 17.9472 -11.0981 7.0037

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