GENERAL INFO

Title: 000005109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 5 O 3 S 2
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: -2027.87114464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7117 -4.0699 -0.6504 6.2600

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.5218 -139.4905 -192.0707 -11.8169 8.8668 10.0984

JOB |

Energies

Energy Value Units
SCF Done: -2027.87115146 Eh
Zero-point correction 0.336404 Eh
Thermal correction to Energy 0.361210 Eh
Thermal correction to Enthalpy 0.362155 Eh
Thermal correction to Gibbs Free Energy 0.280373 Eh
Sum of electronic and zero-point Energies -2027.534748 Eh
Sum of electronic and thermal Energies -2027.509941 Eh
Sum of electronic and thermal Enthalpies -2027.508997 Eh
Sum of electronic and thermal Free Energies -2027.590779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 6.0717 -0.7592 6.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.3408 -154.1908 -191.0020 -34.5131 -4.9363 -2.2127

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