GENERAL INFO

Title: 000158867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 3 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: -1367.16178776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8132 2.7015 -0.3317 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5207 -98.9130 -89.8006 8.6611 -2.5824 0.3090

JOB |

Energies

Energy Value Units
SCF Done: -1367.16173389 Eh
Zero-point correction 0.135397 Eh
Thermal correction to Energy 0.148764 Eh
Thermal correction to Enthalpy 0.149708 Eh
Thermal correction to Gibbs Free Energy 0.094237 Eh
Sum of electronic and zero-point Energies -1367.026337 Eh
Sum of electronic and thermal Energies -1367.012970 Eh
Sum of electronic and thermal Enthalpies -1367.012026 Eh
Sum of electronic and thermal Free Energies -1367.067497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9618 2.6729 -0.0177 2.8407

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2703 -98.1757 -89.8294 -9.9377 -1.6655 0.9421

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