GENERAL INFO

Title: 000001904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 5 O 6 P 1 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: -2541.25369417 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6448 1.2913 -1.0130 1.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.5825 -186.9912 -191.0223 -12.8839 18.2971 -7.8190

JOB |

Energies

Energy Value Units
SCF Done: -2541.25365168 Eh
Zero-point correction 0.311211 Eh
Thermal correction to Energy 0.339067 Eh
Thermal correction to Enthalpy 0.340011 Eh
Thermal correction to Gibbs Free Energy 0.249030 Eh
Sum of electronic and zero-point Energies -2540.942441 Eh
Sum of electronic and thermal Energies -2540.914585 Eh
Sum of electronic and thermal Enthalpies -2540.913641 Eh
Sum of electronic and thermal Free Energies -2541.004622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7601 -1.5853 0.1350 1.7633

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.3925 -178.4686 -196.4231 -20.6683 -5.2234 0.8266

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