GENERAL INFO

Title: 000153030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 Cl 1 N 4 O 3 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: -2073.26720727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6761 5.5329 0.9458 5.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7148 -188.7566 -168.7524 6.4902 14.2136 -8.1519

JOB |

Energies

Energy Value Units
SCF Done: -2073.26714893 Eh
Zero-point correction 0.333299 Eh
Thermal correction to Energy 0.360511 Eh
Thermal correction to Enthalpy 0.361455 Eh
Thermal correction to Gibbs Free Energy 0.273504 Eh
Sum of electronic and zero-point Energies -2072.933850 Eh
Sum of electronic and thermal Energies -2072.906638 Eh
Sum of electronic and thermal Enthalpies -2072.905694 Eh
Sum of electronic and thermal Free Energies -2072.993645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5044 3.4626 2.7735 5.6535

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6242 -183.5783 -178.6704 7.9565 7.5399 -19.0707

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