GENERAL INFO

Title: 000260475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13ClN4O3S
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: -1804.59363157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6150 -1.3658 -0.8329 6.8057

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5258 -142.3813 -139.0590 2.6633 -5.3048 7.3943

JOB |

Energies

Energy Value Units
SCF Done: -1804.59363994 Eh
Zero-point correction 0.250509 Eh
Thermal correction to Energy 0.270817 Eh
Thermal correction to Enthalpy 0.271761 Eh
Thermal correction to Gibbs Free Energy 0.198694 Eh
Sum of electronic and zero-point Energies -1804.343131 Eh
Sum of electronic and thermal Energies -1804.322823 Eh
Sum of electronic and thermal Enthalpies -1804.321879 Eh
Sum of electronic and thermal Free Energies -1804.394946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6138 -1.4562 0.6749 6.8058

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2825 -142.0433 -138.6729 -3.7988 -4.7181 -7.3119

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