GENERAL INFO

Title: 000006307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 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: -1635.02817215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7192 -6.0725 2.8629 9.4984

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5568 -129.2431 -126.6360 7.6560 13.5875 -0.7179

JOB |

Energies

Energy Value Units
SCF Done: -1635.02817820 Eh
Zero-point correction 0.216815 Eh
Thermal correction to Energy 0.235491 Eh
Thermal correction to Enthalpy 0.236435 Eh
Thermal correction to Gibbs Free Energy 0.169550 Eh
Sum of electronic and zero-point Energies -1634.811363 Eh
Sum of electronic and thermal Energies -1634.792687 Eh
Sum of electronic and thermal Enthalpies -1634.791743 Eh
Sum of electronic and thermal Free Energies -1634.858628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5781 6.4207 -2.3916 9.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6788 -129.2373 -127.2503 -8.8623 -12.8080 -0.8610

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