GENERAL INFO

Title: 000177100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 O 9 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: -1991.00194649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6543 -4.9954 2.9388 8.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3266 -156.9617 -209.4882 22.2179 -15.4891 -8.6874

JOB |

Energies

Energy Value Units
SCF Done: -1991.00190863 Eh
Zero-point correction 0.398424 Eh
Thermal correction to Energy 0.430946 Eh
Thermal correction to Enthalpy 0.431891 Eh
Thermal correction to Gibbs Free Energy 0.333208 Eh
Sum of electronic and zero-point Energies -1990.603485 Eh
Sum of electronic and thermal Energies -1990.570962 Eh
Sum of electronic and thermal Enthalpies -1990.570018 Eh
Sum of electronic and thermal Free Energies -1990.668700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0099 3.4844 -4.1596 8.0971

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.0600 -168.1447 -201.7063 -19.3198 23.8404 -17.1545

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