GENERAL INFO

Title: 000096884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 4 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: -1534.57062599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3791 -1.9690 -1.2103 7.7326

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5342 -102.9603 -101.2707 0.5251 -6.2007 4.5040

JOB |

Energies

Energy Value Units
SCF Done: -1534.57060217 Eh
Zero-point correction 0.144562 Eh
Thermal correction to Energy 0.159668 Eh
Thermal correction to Enthalpy 0.160612 Eh
Thermal correction to Gibbs Free Energy 0.097995 Eh
Sum of electronic and zero-point Energies -1534.426040 Eh
Sum of electronic and thermal Energies -1534.410934 Eh
Sum of electronic and thermal Enthalpies -1534.409990 Eh
Sum of electronic and thermal Free Energies -1534.472607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3818 -1.8233 -1.4042 7.7322

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0945 -102.5925 -101.7202 1.2323 -4.5581 4.0987

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