GENERAL INFO

Title: 000298442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9NS
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: -914.736835768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1802 2.3740 0.0000 3.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0918 -77.6217 -96.7323 -4.0478 0.0034 0.0071

JOB |

Energies

Energy Value Units
SCF Done: -914.736842487 Eh
Zero-point correction 0.174731 Eh
Thermal correction to Energy 0.185754 Eh
Thermal correction to Enthalpy 0.186698 Eh
Thermal correction to Gibbs Free Energy 0.138259 Eh
Sum of electronic and zero-point Energies -914.562112 Eh
Sum of electronic and thermal Energies -914.551089 Eh
Sum of electronic and thermal Enthalpies -914.550144 Eh
Sum of electronic and thermal Free Energies -914.598583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3180 -2.2397 0.0001 3.2233

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6360 -77.3324 -96.7322 3.5995 -0.0030 0.0073

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