GENERAL INFO

Title: 000112606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 2 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1541.95181910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2397 -3.9097 1.2431 11.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0187 -122.1601 -164.9789 4.8055 -16.9122 5.0777

JOB |

Energies

Energy Value Units
SCF Done: -1541.95181909 Eh
Zero-point correction 0.343596 Eh
Thermal correction to Energy 0.368885 Eh
Thermal correction to Enthalpy 0.369829 Eh
Thermal correction to Gibbs Free Energy 0.284459 Eh
Sum of electronic and zero-point Energies -1541.608223 Eh
Sum of electronic and thermal Energies -1541.582934 Eh
Sum of electronic and thermal Enthalpies -1541.581990 Eh
Sum of electronic and thermal Free Energies -1541.667360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3306 3.9062 1.2335 12.9933

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.1592 -121.8886 -165.2951 3.3320 15.9850 -4.7145

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