GENERAL INFO

Title: 000226629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O4S
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: -1575.90599972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2242 2.1886 -1.8165 12.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7939 -172.5175 -162.4098 -10.2544 -13.2889 0.1847

JOB |

Energies

Energy Value Units
SCF Done: -1575.90596730 Eh
Zero-point correction 0.348337 Eh
Thermal correction to Energy 0.375270 Eh
Thermal correction to Enthalpy 0.376214 Eh
Thermal correction to Gibbs Free Energy 0.287599 Eh
Sum of electronic and zero-point Energies -1575.557631 Eh
Sum of electronic and thermal Energies -1575.530697 Eh
Sum of electronic and thermal Enthalpies -1575.529753 Eh
Sum of electronic and thermal Free Energies -1575.618368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3216 -2.3591 0.3713 12.5509

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8131 -161.8324 -166.8403 14.5014 -7.6806 -3.3950

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