GENERAL INFO

Title: 000004566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 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: -1649.53200022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2019 3.3537 2.2384 8.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.9281 -180.0912 -176.8546 -13.0305 24.9273 4.4733

JOB |

Energies

Energy Value Units
SCF Done: -1649.53207340 Eh
Zero-point correction 0.390612 Eh
Thermal correction to Energy 0.416119 Eh
Thermal correction to Enthalpy 0.417063 Eh
Thermal correction to Gibbs Free Energy 0.332508 Eh
Sum of electronic and zero-point Energies -1649.141462 Eh
Sum of electronic and thermal Energies -1649.115955 Eh
Sum of electronic and thermal Enthalpies -1649.115010 Eh
Sum of electronic and thermal Free Energies -1649.199565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5346 2.3684 2.3984 8.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8323 -184.6812 -177.2332 -11.1237 23.3347 6.8744

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