GENERAL INFO

Title: 000233311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O4S
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: -1630.27828158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3640 4.4419 2.1230 5.1086

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9485 -152.5299 -164.9772 16.5733 10.7929 0.4163

JOB |

Energies

Energy Value Units
SCF Done: -1630.27826579 Eh
Zero-point correction 0.351492 Eh
Thermal correction to Energy 0.376094 Eh
Thermal correction to Enthalpy 0.377038 Eh
Thermal correction to Gibbs Free Energy 0.294621 Eh
Sum of electronic and zero-point Energies -1629.926774 Eh
Sum of electronic and thermal Energies -1629.902172 Eh
Sum of electronic and thermal Enthalpies -1629.901228 Eh
Sum of electronic and thermal Free Energies -1629.983645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5174 -4.8775 0.0667 5.1085

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7112 -154.7451 -163.5771 18.8034 -2.0083 6.1814

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