GENERAL INFO

Title: 000051236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 5 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: -1368.96584220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2292 -1.9798 -0.5784 6.5618

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4596 -127.3379 -156.7954 2.2821 -2.0952 -1.0560

JOB |

Energies

Energy Value Units
SCF Done: -1368.96587270 Eh
Zero-point correction 0.359934 Eh
Thermal correction to Energy 0.383157 Eh
Thermal correction to Enthalpy 0.384101 Eh
Thermal correction to Gibbs Free Energy 0.305234 Eh
Sum of electronic and zero-point Energies -1368.605939 Eh
Sum of electronic and thermal Energies -1368.582716 Eh
Sum of electronic and thermal Enthalpies -1368.581772 Eh
Sum of electronic and thermal Free Energies -1368.660639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3849 -1.5118 -0.0453 6.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4647 -127.2252 -156.9686 1.6569 -0.6937 -1.9311

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