GENERAL INFO

Title: 000105921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 1 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: -2147.11402642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6428 -4.8782 8.1600 9.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.6528 -200.2902 -191.8046 -12.8109 23.7405 9.3489

JOB |

Energies

Energy Value Units
SCF Done: -2147.11403512 Eh
Zero-point correction 0.312361 Eh
Thermal correction to Energy 0.339473 Eh
Thermal correction to Enthalpy 0.340417 Eh
Thermal correction to Gibbs Free Energy 0.249577 Eh
Sum of electronic and zero-point Energies -2146.801674 Eh
Sum of electronic and thermal Energies -2146.774563 Eh
Sum of electronic and thermal Enthalpies -2146.773618 Eh
Sum of electronic and thermal Free Energies -2146.864458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9836 8.1204 4.8174 9.6479

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5741 -186.8457 -198.1671 23.8400 15.4297 -6.0041

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