GENERAL INFO

Title: 000142078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -838.566004238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1493 1.2319 2.2110 3.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1744 -74.3367 -76.9328 8.1595 7.8244 -3.0203

JOB |

Energies

Energy Value Units
SCF Done: -838.565952638 Eh
Zero-point correction 0.160890 Eh
Thermal correction to Energy 0.171031 Eh
Thermal correction to Enthalpy 0.171975 Eh
Thermal correction to Gibbs Free Energy 0.122848 Eh
Sum of electronic and zero-point Energies -838.405062 Eh
Sum of electronic and thermal Energies -838.394922 Eh
Sum of electronic and thermal Enthalpies -838.393978 Eh
Sum of electronic and thermal Free Energies -838.443105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1327 1.6485 -1.9385 3.3203

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2786 -74.0753 -78.4872 3.9205 -9.9882 2.7650

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