GENERAL INFO

Title: 000154711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 N 3 O 2 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: -1369.25564932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9061 -11.2305 -0.0637 11.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7240 -153.3139 -134.0371 14.8055 -1.0667 0.0226

JOB |

Energies

Energy Value Units
SCF Done: -1369.25557630 Eh
Zero-point correction 0.305561 Eh
Thermal correction to Energy 0.327578 Eh
Thermal correction to Enthalpy 0.328522 Eh
Thermal correction to Gibbs Free Energy 0.251812 Eh
Sum of electronic and zero-point Energies -1368.950015 Eh
Sum of electronic and thermal Energies -1368.927998 Eh
Sum of electronic and thermal Enthalpies -1368.927054 Eh
Sum of electronic and thermal Free Energies -1369.003764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8373 -10.9343 2.6673 11.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6509 -149.7945 -135.1232 -15.4313 -1.0386 5.4875

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