GENERAL INFO

Title: 000198840
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1388.77696196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3195 -5.5799 2.3469 6.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5958 -169.4443 -151.0199 -8.5341 0.8365 -5.2203

JOB |

Energies

Energy Value Units
SCF Done: -1388.77703321 Eh
Zero-point correction 0.350651 Eh
Thermal correction to Energy 0.371877 Eh
Thermal correction to Enthalpy 0.372821 Eh
Thermal correction to Gibbs Free Energy 0.298984 Eh
Sum of electronic and zero-point Energies -1388.426383 Eh
Sum of electronic and thermal Energies -1388.405157 Eh
Sum of electronic and thermal Enthalpies -1388.404212 Eh
Sum of electronic and thermal Free Energies -1388.478049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9418 4.8878 -3.0137 6.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7057 -169.1519 -150.3127 -11.8930 -4.1610 -1.0574

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