GENERAL INFO

Title: 000077351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 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: -1561.56412990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.6205 6.5228 -1.3737 12.5391

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2875 -101.8807 -114.1666 1.0142 -1.2377 -1.6661

JOB |

Energies

Energy Value Units
SCF Done: -1561.56412814 Eh
Zero-point correction 0.181492 Eh
Thermal correction to Energy 0.198091 Eh
Thermal correction to Enthalpy 0.199035 Eh
Thermal correction to Gibbs Free Energy 0.135434 Eh
Sum of electronic and zero-point Energies -1561.382636 Eh
Sum of electronic and thermal Energies -1561.366037 Eh
Sum of electronic and thermal Enthalpies -1561.365093 Eh
Sum of electronic and thermal Free Energies -1561.428694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8223 6.3073 0.5743 12.5393

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9676 -100.1214 -114.2238 -2.9715 -0.8881 -0.2861

Report data Creative Commons License
This HTML file Creative Commons License