GENERAL INFO

Title: 000004948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 6 O 5 S 2
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: -2195.51640335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2527 -2.1333 4.7059 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9015 -197.8272 -188.7828 -7.2575 -17.2273 11.0514

JOB |

Energies

Energy Value Units
SCF Done: -2195.51632926 Eh
Zero-point correction 0.354094 Eh
Thermal correction to Energy 0.383721 Eh
Thermal correction to Enthalpy 0.384665 Eh
Thermal correction to Gibbs Free Energy 0.288030 Eh
Sum of electronic and zero-point Energies -2195.162235 Eh
Sum of electronic and thermal Energies -2195.132609 Eh
Sum of electronic and thermal Enthalpies -2195.131664 Eh
Sum of electronic and thermal Free Energies -2195.228299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4733 0.8183 5.0423 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.5500 -191.4147 -193.0306 -11.3526 14.1839 -11.6204

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