GENERAL INFO

Title: 000202895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 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: -1458.06448547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0966 -0.7447 2.6600 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5280 -103.0959 -90.2748 3.9632 -0.6684 -4.3168

JOB |

Energies

Energy Value Units
SCF Done: -1458.06443353 Eh
Zero-point correction 0.111615 Eh
Thermal correction to Energy 0.126475 Eh
Thermal correction to Enthalpy 0.127419 Eh
Thermal correction to Gibbs Free Energy 0.065955 Eh
Sum of electronic and zero-point Energies -1457.952819 Eh
Sum of electronic and thermal Energies -1457.937959 Eh
Sum of electronic and thermal Enthalpies -1457.937015 Eh
Sum of electronic and thermal Free Energies -1457.998478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9619 -1.6256 -2.5183 5.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5164 -102.8802 -88.7126 -1.8704 1.9042 1.4871

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