GENERAL INFO

Title: 000235487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N4O4S
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: -1574.96647310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7905 -4.7555 -3.2897 6.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5758 -169.9866 -155.6043 6.8474 0.9963 6.0335

JOB |

Energies

Energy Value Units
SCF Done: -1574.96638502 Eh
Zero-point correction 0.334124 Eh
Thermal correction to Energy 0.357744 Eh
Thermal correction to Enthalpy 0.358689 Eh
Thermal correction to Gibbs Free Energy 0.278431 Eh
Sum of electronic and zero-point Energies -1574.632261 Eh
Sum of electronic and thermal Energies -1574.608641 Eh
Sum of electronic and thermal Enthalpies -1574.607696 Eh
Sum of electronic and thermal Free Energies -1574.687954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8905 -3.8367 4.7889 6.4209

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2833 -171.4360 -153.3059 -7.6893 3.1184 -1.9545

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