GENERAL INFO

Title: 000191521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115147
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 4 O 4 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: -1615.30320653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7716 -4.2071 -1.3877 10.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6590 -147.9759 -163.8166 -21.1650 7.6385 11.6233

JOB |

Energies

Energy Value Units
SCF Done: -1615.30313948 Eh
Zero-point correction 0.379079 Eh
Thermal correction to Energy 0.407688 Eh
Thermal correction to Enthalpy 0.408632 Eh
Thermal correction to Gibbs Free Energy 0.317430 Eh
Sum of electronic and zero-point Energies -1614.924060 Eh
Sum of electronic and thermal Energies -1614.895451 Eh
Sum of electronic and thermal Enthalpies -1614.894507 Eh
Sum of electronic and thermal Free Energies -1614.985710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2252 -6.8783 -0.3872 10.7292

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1442 -153.3232 -169.3592 13.5010 3.9967 -10.3841

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