GENERAL INFO

Title: 000289725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9NOS
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: -1065.93203858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1645 2.4528 -0.2182 4.0097

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6883 -99.3647 -108.6499 -11.8041 10.3389 -3.9150

JOB |

Energies

Energy Value Units
SCF Done: -1065.93199710 Eh
Zero-point correction 0.187290 Eh
Thermal correction to Energy 0.201235 Eh
Thermal correction to Enthalpy 0.202180 Eh
Thermal correction to Gibbs Free Energy 0.144754 Eh
Sum of electronic and zero-point Energies -1065.744707 Eh
Sum of electronic and thermal Energies -1065.730762 Eh
Sum of electronic and thermal Enthalpies -1065.729818 Eh
Sum of electronic and thermal Free Energies -1065.787243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3501 2.0941 0.6853 4.0098

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8094 -96.2317 -110.0424 -13.9955 5.6121 1.5054

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