GENERAL INFO

Title: 000239848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O2S
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: -1423.33179886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6305 2.5014 3.5871 7.9428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6959 -153.0657 -143.4281 -25.5237 -11.1561 -12.3446

JOB |

Energies

Energy Value Units
SCF Done: -1423.33181400 Eh
Zero-point correction 0.299083 Eh
Thermal correction to Energy 0.320685 Eh
Thermal correction to Enthalpy 0.321629 Eh
Thermal correction to Gibbs Free Energy 0.248501 Eh
Sum of electronic and zero-point Energies -1423.032731 Eh
Sum of electronic and thermal Energies -1423.011129 Eh
Sum of electronic and thermal Enthalpies -1423.010185 Eh
Sum of electronic and thermal Free Energies -1423.083313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4566 -3.4032 -3.1347 7.9433

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9076 -140.6969 -157.1535 -8.0071 -20.0012 -11.4818

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