GENERAL INFO

Title: 000163122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 6 O 4 S 1
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: -1648.79009345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0225 -2.6968 0.9438 3.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6599 -154.7411 -167.7411 -21.9176 -37.5429 12.9886

JOB |

Energies

Energy Value Units
SCF Done: -1648.79005774 Eh
Zero-point correction 0.388423 Eh
Thermal correction to Energy 0.414244 Eh
Thermal correction to Enthalpy 0.415188 Eh
Thermal correction to Gibbs Free Energy 0.328937 Eh
Sum of electronic and zero-point Energies -1648.401635 Eh
Sum of electronic and thermal Energies -1648.375814 Eh
Sum of electronic and thermal Enthalpies -1648.374870 Eh
Sum of electronic and thermal Free Energies -1648.461120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1815 2.2363 1.6769 3.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.1803 -148.8036 -178.7716 -32.9815 31.2814 -4.7385

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