GENERAL INFO

Title: 000234805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NS
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: -953.940230793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8862 -2.1959 0.5458 5.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8571 -85.0196 -98.6178 -10.0924 2.3316 0.5089

JOB |

Energies

Energy Value Units
SCF Done: -953.940230845 Eh
Zero-point correction 0.199506 Eh
Thermal correction to Energy 0.213160 Eh
Thermal correction to Enthalpy 0.214105 Eh
Thermal correction to Gibbs Free Energy 0.157539 Eh
Sum of electronic and zero-point Energies -953.740725 Eh
Sum of electronic and thermal Energies -953.727070 Eh
Sum of electronic and thermal Enthalpies -953.726126 Eh
Sum of electronic and thermal Free Energies -953.782692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9307 2.1301 0.3825 5.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9569 -84.6624 -98.4572 -9.0990 -1.3658 -0.4536

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