GENERAL INFO

Title: 000113314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87660
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: -838.610895528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7789 -1.7165 0.9914 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3576 -64.7363 -83.0825 2.9060 -4.5695 -0.0581

JOB |

Energies

Energy Value Units
SCF Done: -838.610888279 Eh
Zero-point correction 0.159896 Eh
Thermal correction to Energy 0.170277 Eh
Thermal correction to Enthalpy 0.171221 Eh
Thermal correction to Gibbs Free Energy 0.124166 Eh
Sum of electronic and zero-point Energies -838.450992 Eh
Sum of electronic and thermal Energies -838.440611 Eh
Sum of electronic and thermal Enthalpies -838.439667 Eh
Sum of electronic and thermal Free Energies -838.486722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7964 -1.7489 0.9182 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8907 -64.7280 -82.7831 2.3333 -4.2975 0.3823

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