GENERAL INFO

Title: 000170550
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 N 5 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: -2163.32459961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6701 -4.3321 -1.7667 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4641 -127.1979 -140.4665 -5.0595 -10.6980 -1.8080

JOB |

Energies

Energy Value Units
SCF Done: -2163.32464094 Eh
Zero-point correction 0.166956 Eh
Thermal correction to Energy 0.186039 Eh
Thermal correction to Enthalpy 0.186983 Eh
Thermal correction to Gibbs Free Energy 0.117711 Eh
Sum of electronic and zero-point Energies -2163.157685 Eh
Sum of electronic and thermal Energies -2163.138602 Eh
Sum of electronic and thermal Enthalpies -2163.137658 Eh
Sum of electronic and thermal Free Energies -2163.206930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6463 -4.5468 1.1158 4.7262

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8118 -126.7394 -140.2177 6.9995 -10.8450 3.5138

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