GENERAL INFO

Title: 000049892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 Cl 1 N 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: -1184.97922907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4199 -1.8901 -1.2413 2.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9260 -75.4605 -76.3781 3.2128 -0.5601 -1.4793

JOB |

Energies

Energy Value Units
SCF Done: -1184.97920573 Eh
Zero-point correction 0.155484 Eh
Thermal correction to Energy 0.166740 Eh
Thermal correction to Enthalpy 0.167684 Eh
Thermal correction to Gibbs Free Energy 0.117060 Eh
Sum of electronic and zero-point Energies -1184.823722 Eh
Sum of electronic and thermal Energies -1184.812466 Eh
Sum of electronic and thermal Enthalpies -1184.811522 Eh
Sum of electronic and thermal Free Energies -1184.862146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6799 -2.1160 0.5910 2.2998

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3307 -76.5711 -75.3336 -1.6134 -1.7493 1.1671

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