GENERAL INFO

Title: 000091781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 Cl 1 N 2 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: -1769.18336093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1562 -2.4647 1.1089 2.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6859 -138.8714 -121.9935 -16.7502 3.9071 -2.8528

JOB |

Energies

Energy Value Units
SCF Done: -1769.18334708 Eh
Zero-point correction 0.220717 Eh
Thermal correction to Energy 0.241528 Eh
Thermal correction to Enthalpy 0.242472 Eh
Thermal correction to Gibbs Free Energy 0.168099 Eh
Sum of electronic and zero-point Energies -1768.962630 Eh
Sum of electronic and thermal Energies -1768.941819 Eh
Sum of electronic and thermal Enthalpies -1768.940875 Eh
Sum of electronic and thermal Free Energies -1769.015248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0489 1.3719 -2.3330 2.7069

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8489 -137.8913 -124.5229 10.1721 -11.8143 8.0425

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