GENERAL INFO

Title: 000146356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 3 O 4 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: -1955.76043808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2282 -4.2981 -2.6245 5.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.8385 -164.8405 -171.1597 14.5312 16.9415 -0.2105

JOB |

Energies

Energy Value Units
SCF Done: -1955.76055242 Eh
Zero-point correction 0.324073 Eh
Thermal correction to Energy 0.349537 Eh
Thermal correction to Enthalpy 0.350481 Eh
Thermal correction to Gibbs Free Energy 0.265868 Eh
Sum of electronic and zero-point Energies -1955.436480 Eh
Sum of electronic and thermal Energies -1955.411015 Eh
Sum of electronic and thermal Enthalpies -1955.410071 Eh
Sum of electronic and thermal Free Energies -1955.494685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8838 -4.2058 -2.3717 5.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7059 -171.1193 -170.0007 13.5462 16.3551 -3.3219

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