GENERAL INFO

Title: 000201227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 4 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: -1463.84392875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3581 -8.3412 4.1085 9.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7751 -190.4293 -153.3772 16.5087 -5.9154 -1.9263

JOB |

Energies

Energy Value Units
SCF Done: -1463.84406917 Eh
Zero-point correction 0.352768 Eh
Thermal correction to Energy 0.375356 Eh
Thermal correction to Enthalpy 0.376301 Eh
Thermal correction to Gibbs Free Energy 0.299417 Eh
Sum of electronic and zero-point Energies -1463.491301 Eh
Sum of electronic and thermal Energies -1463.468713 Eh
Sum of electronic and thermal Enthalpies -1463.467769 Eh
Sum of electronic and thermal Free Energies -1463.544652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2660 5.7340 5.0589 9.8860

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7168 -173.3843 -153.2942 27.3648 6.8935 0.0027

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