GENERAL INFO

Title: 000035655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24254
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 3 O 1 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: -1369.50443931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8877 -4.7080 -0.0001 6.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9098 -90.1890 -89.8171 1.4656 -0.0023 0.0075

JOB |

Energies

Energy Value Units
SCF Done: -1369.50444339 Eh
Zero-point correction 0.168415 Eh
Thermal correction to Energy 0.182744 Eh
Thermal correction to Enthalpy 0.183689 Eh
Thermal correction to Gibbs Free Energy 0.125204 Eh
Sum of electronic and zero-point Energies -1369.336028 Eh
Sum of electronic and thermal Energies -1369.321699 Eh
Sum of electronic and thermal Enthalpies -1369.320755 Eh
Sum of electronic and thermal Free Energies -1369.379239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6591 3.7468 -0.0001 6.7870

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1706 -89.0273 -89.8169 -2.8521 0.0040 0.0072

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