GENERAL INFO

Title: 000190086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 N 2 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: -1391.46401851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1497 5.2107 -3.0988 6.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2626 -145.3393 -143.5247 1.3011 21.8163 9.3697

JOB |

Energies

Energy Value Units
SCF Done: -1391.46393325 Eh
Zero-point correction 0.337755 Eh
Thermal correction to Energy 0.360643 Eh
Thermal correction to Enthalpy 0.361587 Eh
Thermal correction to Gibbs Free Energy 0.285007 Eh
Sum of electronic and zero-point Energies -1391.126178 Eh
Sum of electronic and thermal Energies -1391.103290 Eh
Sum of electronic and thermal Enthalpies -1391.102346 Eh
Sum of electronic and thermal Free Energies -1391.178926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9724 1.6475 -5.9260 6.8313

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5183 -139.2091 -153.1016 11.3256 12.7108 -2.3743

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