GENERAL INFO

Title: 000112940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1596.79772620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2321 -4.4554 0.4885 11.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1448 -154.3998 -167.8710 8.6027 -2.9749 6.2983

JOB |

Energies

Energy Value Units
SCF Done: -1596.79767811 Eh
Zero-point correction 0.345065 Eh
Thermal correction to Energy 0.371645 Eh
Thermal correction to Enthalpy 0.372589 Eh
Thermal correction to Gibbs Free Energy 0.285401 Eh
Sum of electronic and zero-point Energies -1596.452613 Eh
Sum of electronic and thermal Energies -1596.426033 Eh
Sum of electronic and thermal Enthalpies -1596.425089 Eh
Sum of electronic and thermal Free Energies -1596.512277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2478 4.0433 1.8506 11.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9292 -151.8683 -169.7671 6.3805 1.6533 -4.2544

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