GENERAL INFO

Title: 000072410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 5 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: -1630.14283269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2786 -0.7489 -2.6349 5.0803

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6301 -108.9753 -117.3184 -15.2499 8.0826 -6.4773

JOB |

Energies

Energy Value Units
SCF Done: -1630.14286072 Eh
Zero-point correction 0.198605 Eh
Thermal correction to Energy 0.214987 Eh
Thermal correction to Enthalpy 0.215931 Eh
Thermal correction to Gibbs Free Energy 0.152671 Eh
Sum of electronic and zero-point Energies -1629.944256 Eh
Sum of electronic and thermal Energies -1629.927874 Eh
Sum of electronic and thermal Enthalpies -1629.926930 Eh
Sum of electronic and thermal Free Energies -1629.990190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4519 -0.0605 -2.4476 5.0808

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8748 -105.8154 -119.4618 -16.3425 2.8122 -4.4817

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