GENERAL INFO

Title: 000184536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1142.08169547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2336 -6.4635 0.4240 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8783 -114.7442 -118.4906 6.3168 -4.2581 -0.5193

JOB |

Energies

Energy Value Units
SCF Done: -1142.08168419 Eh
Zero-point correction 0.279263 Eh
Thermal correction to Energy 0.298154 Eh
Thermal correction to Enthalpy 0.299098 Eh
Thermal correction to Gibbs Free Energy 0.231011 Eh
Sum of electronic and zero-point Energies -1141.802421 Eh
Sum of electronic and thermal Energies -1141.783530 Eh
Sum of electronic and thermal Enthalpies -1141.782586 Eh
Sum of electronic and thermal Free Energies -1141.850673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9759 5.9838 -2.5924 6.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6146 -114.4551 -118.4270 -2.7313 6.7458 -0.6015

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