GENERAL INFO

Title: 000152104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 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: -1354.46993957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1405 -0.1551 1.8577 2.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2625 -98.3212 -99.5265 16.1571 7.7926 0.2404

JOB |

Energies

Energy Value Units
SCF Done: -1354.46997621 Eh
Zero-point correction 0.191833 Eh
Thermal correction to Energy 0.205104 Eh
Thermal correction to Enthalpy 0.206048 Eh
Thermal correction to Gibbs Free Energy 0.148312 Eh
Sum of electronic and zero-point Energies -1354.278143 Eh
Sum of electronic and thermal Energies -1354.264872 Eh
Sum of electronic and thermal Enthalpies -1354.263928 Eh
Sum of electronic and thermal Free Energies -1354.321664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1591 -0.3104 1.8167 2.8387

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7631 -94.8153 -99.7899 18.2451 -3.7496 -0.3541

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