GENERAL INFO

Title: 000157197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 Cl 1 N 3 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: -1442.29720129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7890 0.9490 -0.0033 1.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8199 -107.3952 -95.1077 -8.4908 0.0086 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -1442.29725725 Eh
Zero-point correction 0.139720 Eh
Thermal correction to Energy 0.154070 Eh
Thermal correction to Enthalpy 0.155014 Eh
Thermal correction to Gibbs Free Energy 0.097187 Eh
Sum of electronic and zero-point Energies -1442.157537 Eh
Sum of electronic and thermal Energies -1442.143187 Eh
Sum of electronic and thermal Enthalpies -1442.142243 Eh
Sum of electronic and thermal Free Energies -1442.200071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6889 1.0241 0.0011 1.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2016 -108.6871 -95.1079 3.9823 0.0020 -0.0013

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