GENERAL INFO

Title: 000210051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 O 1 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: -1333.56670075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6883 -0.6527 0.6410 2.8397

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8051 -141.9981 -147.1302 -8.3830 -12.4031 8.2487

JOB |

Energies

Energy Value Units
SCF Done: -1333.56666952 Eh
Zero-point correction 0.337089 Eh
Thermal correction to Energy 0.357031 Eh
Thermal correction to Enthalpy 0.357975 Eh
Thermal correction to Gibbs Free Energy 0.285615 Eh
Sum of electronic and zero-point Energies -1333.229580 Eh
Sum of electronic and thermal Energies -1333.209639 Eh
Sum of electronic and thermal Enthalpies -1333.208694 Eh
Sum of electronic and thermal Free Energies -1333.281055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6892 -0.7775 0.4791 2.8400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8426 -148.3189 -143.0710 -10.8629 -6.4564 7.2052

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