GENERAL INFO

Title: 000071223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 3 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: -1444.51969957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3276 -4.1752 -0.6462 4.2376

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7332 -141.0121 -147.8412 -18.0414 1.1531 -4.6253

JOB |

Energies

Energy Value Units
SCF Done: -1444.51971722 Eh
Zero-point correction 0.310067 Eh
Thermal correction to Energy 0.333274 Eh
Thermal correction to Enthalpy 0.334218 Eh
Thermal correction to Gibbs Free Energy 0.254518 Eh
Sum of electronic and zero-point Energies -1444.209650 Eh
Sum of electronic and thermal Energies -1444.186443 Eh
Sum of electronic and thermal Enthalpies -1444.185499 Eh
Sum of electronic and thermal Free Energies -1444.265199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0641 4.1358 0.9193 4.2372

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9642 -136.8614 -148.1590 17.2876 0.2205 -3.2699

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