GENERAL INFO

Title: 000066890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 4 O 2 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: -1612.74783841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2019 5.1826 -1.2933 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8858 -123.3679 -116.8281 -19.4316 -3.8454 11.6558

JOB |

Energies

Energy Value Units
SCF Done: -1612.74792855 Eh
Zero-point correction 0.183558 Eh
Thermal correction to Energy 0.200703 Eh
Thermal correction to Enthalpy 0.201647 Eh
Thermal correction to Gibbs Free Energy 0.137040 Eh
Sum of electronic and zero-point Energies -1612.564371 Eh
Sum of electronic and thermal Energies -1612.547225 Eh
Sum of electronic and thermal Enthalpies -1612.546281 Eh
Sum of electronic and thermal Free Energies -1612.610888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7172 4.0840 -4.0818 7.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0060 -114.4438 -125.3182 -19.9044 8.8437 7.7720

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