GENERAL INFO

Title: 000053856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 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: -1804.56376837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2603 1.7555 2.7869 6.2064

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9899 -167.5203 -136.0110 -5.2387 -13.0090 18.0655

JOB |

Energies

Energy Value Units
SCF Done: -1804.56371221 Eh
Zero-point correction 0.251063 Eh
Thermal correction to Energy 0.272641 Eh
Thermal correction to Enthalpy 0.273586 Eh
Thermal correction to Gibbs Free Energy 0.196638 Eh
Sum of electronic and zero-point Energies -1804.312649 Eh
Sum of electronic and thermal Energies -1804.291071 Eh
Sum of electronic and thermal Enthalpies -1804.290127 Eh
Sum of electronic and thermal Free Energies -1804.367074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9886 0.6634 3.6306 6.2054

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9607 -169.7819 -131.4375 -1.7332 -11.1467 15.3350

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