GENERAL INFO

Title: 000247248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151113
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N8O4S
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: -1797.16184422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5972 -0.6064 6.7864 10.2050

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.5291 -182.0034 -156.7246 -1.1468 -22.1349 9.6304

JOB |

Energies

Energy Value Units
SCF Done: -1797.16184309 Eh
Zero-point correction 0.422910 Eh
Thermal correction to Energy 0.451816 Eh
Thermal correction to Enthalpy 0.452760 Eh
Thermal correction to Gibbs Free Energy 0.360233 Eh
Sum of electronic and zero-point Energies -1796.738933 Eh
Sum of electronic and thermal Energies -1796.710027 Eh
Sum of electronic and thermal Enthalpies -1796.709083 Eh
Sum of electronic and thermal Free Energies -1796.801610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9313 -4.0385 4.9907 10.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.8474 -165.1650 -171.6247 -15.1380 11.8016 -16.2732

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