GENERAL INFO

Title: 000006196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 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: -1672.15419831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2607 4.1259 0.7621 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8289 -165.8910 -174.2372 13.9764 2.9220 10.0751

JOB |

Energies

Energy Value Units
SCF Done: -1672.15415228 Eh
Zero-point correction 0.352989 Eh
Thermal correction to Energy 0.379572 Eh
Thermal correction to Enthalpy 0.380517 Eh
Thermal correction to Gibbs Free Energy 0.293995 Eh
Sum of electronic and zero-point Energies -1671.801164 Eh
Sum of electronic and thermal Energies -1671.774580 Eh
Sum of electronic and thermal Enthalpies -1671.773636 Eh
Sum of electronic and thermal Free Energies -1671.860157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8577 3.4215 -0.6729 5.9797

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7248 -163.0479 -180.5450 13.7783 -1.8320 4.2490

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