GENERAL INFO

Title: 000083527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55407
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: -1463.88755460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2359 1.4257 -0.8984 4.5588

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7412 -147.1928 -154.8124 3.4024 23.2610 5.1799

JOB |

Energies

Energy Value Units
SCF Done: -1463.88755500 Eh
Zero-point correction 0.350922 Eh
Thermal correction to Energy 0.374411 Eh
Thermal correction to Enthalpy 0.375355 Eh
Thermal correction to Gibbs Free Energy 0.296265 Eh
Sum of electronic and zero-point Energies -1463.536633 Eh
Sum of electronic and thermal Energies -1463.513144 Eh
Sum of electronic and thermal Enthalpies -1463.512200 Eh
Sum of electronic and thermal Free Energies -1463.591290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2822 -0.0789 1.5642 4.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4510 -145.0919 -155.7173 -21.4185 -10.9303 -5.1204

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