GENERAL INFO

Title: 000265118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9NS
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: -838.599117616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0170 3.3191 1.3491 3.5828

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9237 -77.9557 -80.4012 -5.4735 -4.9145 3.3087

JOB |

Energies

Energy Value Units
SCF Done: -838.599136731 Eh
Zero-point correction 0.161250 Eh
Thermal correction to Energy 0.171463 Eh
Thermal correction to Enthalpy 0.172407 Eh
Thermal correction to Gibbs Free Energy 0.125054 Eh
Sum of electronic and zero-point Energies -838.437887 Eh
Sum of electronic and thermal Energies -838.427674 Eh
Sum of electronic and thermal Enthalpies -838.426730 Eh
Sum of electronic and thermal Free Energies -838.474083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1890 3.5779 0.0096 3.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3935 -72.8988 -82.6362 6.7518 0.0233 -0.0088

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