GENERAL INFO

Title: 000036256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 Cl 1 N 4 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: -2148.63364366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.9872 0.2575 3.2336 11.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.2343 -217.0722 -169.4064 0.1004 -16.0009 8.7357

JOB |

Energies

Energy Value Units
SCF Done: -2148.63359538 Eh
Zero-point correction 0.353390 Eh
Thermal correction to Energy 0.382512 Eh
Thermal correction to Enthalpy 0.383456 Eh
Thermal correction to Gibbs Free Energy 0.288599 Eh
Sum of electronic and zero-point Energies -2148.280206 Eh
Sum of electronic and thermal Energies -2148.251083 Eh
Sum of electronic and thermal Enthalpies -2148.250139 Eh
Sum of electronic and thermal Free Energies -2148.344996 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0542 -1.5025 -2.6079 11.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.4948 -217.1909 -165.9858 -5.6773 14.3113 -0.7888

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