GENERAL INFO

Title: 000085499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 6 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: -1610.05281701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5632 3.1751 -1.3520 12.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.1488 -168.3724 -171.8233 -43.9657 8.2710 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -1610.05278619 Eh
Zero-point correction 0.342518 Eh
Thermal correction to Energy 0.368192 Eh
Thermal correction to Enthalpy 0.369136 Eh
Thermal correction to Gibbs Free Energy 0.283856 Eh
Sum of electronic and zero-point Energies -1609.710269 Eh
Sum of electronic and thermal Energies -1609.684594 Eh
Sum of electronic and thermal Enthalpies -1609.683650 Eh
Sum of electronic and thermal Free Energies -1609.768930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4862 -3.6413 -0.6375 12.0664

Quadrupole moment

XX YY ZZ XY XZ YZ
-233.5462 -168.2113 -170.8856 -41.6421 -2.2090 -2.1678

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