GENERAL INFO

Title: 000039373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 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: -1258.34426961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3671 -1.1820 3.0728 5.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6169 -121.5164 -140.9909 -6.0862 4.6367 -4.3612

JOB |

Energies

Energy Value Units
SCF Done: -1258.34429614 Eh
Zero-point correction 0.330994 Eh
Thermal correction to Energy 0.349693 Eh
Thermal correction to Enthalpy 0.350637 Eh
Thermal correction to Gibbs Free Energy 0.284240 Eh
Sum of electronic and zero-point Energies -1258.013302 Eh
Sum of electronic and thermal Energies -1257.994603 Eh
Sum of electronic and thermal Enthalpies -1257.993659 Eh
Sum of electronic and thermal Free Energies -1258.060057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5176 -1.2119 -2.8340 5.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9948 -119.8842 -141.1096 5.6434 3.8074 2.7854

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