GENERAL INFO

Title: 000034755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 6 O 5 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: -1685.77692587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2734 4.4001 6.5832 7.9230

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7169 -179.9214 -162.2651 -1.8743 12.4136 -6.0036

JOB |

Energies

Energy Value Units
SCF Done: -1685.77670691 Eh
Zero-point correction 0.381832 Eh
Thermal correction to Energy 0.408009 Eh
Thermal correction to Enthalpy 0.408953 Eh
Thermal correction to Gibbs Free Energy 0.325581 Eh
Sum of electronic and zero-point Energies -1685.394875 Eh
Sum of electronic and thermal Energies -1685.368698 Eh
Sum of electronic and thermal Enthalpies -1685.367754 Eh
Sum of electronic and thermal Free Energies -1685.451126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8030 -6.1650 4.9099 7.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8599 -177.5736 -163.5534 9.4907 -10.7992 -2.1157

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