GENERAL INFO

Title: 000215250
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17N3O3S
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: -1444.49373636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5723 -2.4237 1.2657 3.1541

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2160 -139.5304 -149.0293 12.1839 3.1357 -0.7972

JOB |

Energies

Energy Value Units
SCF Done: -1444.49371992 Eh
Zero-point correction 0.309934 Eh
Thermal correction to Energy 0.333453 Eh
Thermal correction to Enthalpy 0.334397 Eh
Thermal correction to Gibbs Free Energy 0.254649 Eh
Sum of electronic and zero-point Energies -1444.183786 Eh
Sum of electronic and thermal Energies -1444.160267 Eh
Sum of electronic and thermal Enthalpies -1444.159323 Eh
Sum of electronic and thermal Free Energies -1444.239071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6174 -2.4817 -1.0849 3.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6978 -139.9070 -149.2361 -12.8545 3.3287 -0.0025

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