GENERAL INFO

Title: 000253723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158193
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: -1574.98463813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7938 7.2702 -0.3587 7.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0991 -158.1329 -171.0692 -11.7176 -15.9051 -17.4579

JOB |

Energies

Energy Value Units
SCF Done: -1574.98460433 Eh
Zero-point correction 0.336150 Eh
Thermal correction to Energy 0.359366 Eh
Thermal correction to Enthalpy 0.360311 Eh
Thermal correction to Gibbs Free Energy 0.279021 Eh
Sum of electronic and zero-point Energies -1574.648454 Eh
Sum of electronic and thermal Energies -1574.625238 Eh
Sum of electronic and thermal Enthalpies -1574.624294 Eh
Sum of electronic and thermal Free Energies -1574.705584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -4.8411 -5.4929 7.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5538 -178.8120 -148.2451 -19.4180 4.3649 10.1913

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