GENERAL INFO

Title: 000004445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1370.53022003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2535 -1.2024 1.5033 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4486 -136.6575 -150.0563 -22.8097 0.6424 4.9623

JOB |

Energies

Energy Value Units
SCF Done: -1370.53018392 Eh
Zero-point correction 0.329173 Eh
Thermal correction to Energy 0.351681 Eh
Thermal correction to Enthalpy 0.352625 Eh
Thermal correction to Gibbs Free Energy 0.275609 Eh
Sum of electronic and zero-point Energies -1370.201011 Eh
Sum of electronic and thermal Energies -1370.178503 Eh
Sum of electronic and thermal Enthalpies -1370.177559 Eh
Sum of electronic and thermal Free Energies -1370.254575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1880 1.3069 -1.4233 1.9414

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0277 -137.7992 -148.5447 22.2853 2.3153 6.2527

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