GENERAL INFO

Title: 000126348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 6 O 7 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: -1950.22068800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2669 -3.4225 2.2371 5.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.6557 -197.9131 -185.3186 -3.0792 -20.1064 -22.6225

JOB |

Energies

Energy Value Units
SCF Done: -1950.22057743 Eh
Zero-point correction 0.400760 Eh
Thermal correction to Energy 0.434632 Eh
Thermal correction to Enthalpy 0.435576 Eh
Thermal correction to Gibbs Free Energy 0.326817 Eh
Sum of electronic and zero-point Energies -1949.819817 Eh
Sum of electronic and thermal Energies -1949.785945 Eh
Sum of electronic and thermal Enthalpies -1949.785001 Eh
Sum of electronic and thermal Free Energies -1949.893760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4460 0.8783 3.8395 5.2334

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.4065 -201.9174 -181.3606 -21.0160 -5.4499 19.5135

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