GENERAL INFO

Title: 000163824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 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: -1408.55118519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 -0.3073 -0.2970 2.0231

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7092 -96.9184 -99.0693 11.3253 4.7694 6.1981

JOB |

Energies

Energy Value Units
SCF Done: -1408.55119549 Eh
Zero-point correction 0.185216 Eh
Thermal correction to Energy 0.199483 Eh
Thermal correction to Enthalpy 0.200427 Eh
Thermal correction to Gibbs Free Energy 0.142485 Eh
Sum of electronic and zero-point Energies -1408.365979 Eh
Sum of electronic and thermal Energies -1408.351713 Eh
Sum of electronic and thermal Enthalpies -1408.350769 Eh
Sum of electronic and thermal Free Energies -1408.408710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9987 0.2947 -0.1116 2.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1848 -90.9950 -103.6727 10.1646 1.1509 -2.7586

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