GENERAL INFO

Title: 000234768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137944
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11NOS
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: -1067.18304075 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 -3.1158 1.4803 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4925 -114.6414 -98.7368 -4.8070 -8.4024 0.7609

JOB |

Energies

Energy Value Units
SCF Done: -1067.18301915 Eh
Zero-point correction 0.212886 Eh
Thermal correction to Energy 0.226530 Eh
Thermal correction to Enthalpy 0.227474 Eh
Thermal correction to Gibbs Free Energy 0.171262 Eh
Sum of electronic and zero-point Energies -1066.970133 Eh
Sum of electronic and thermal Energies -1066.956489 Eh
Sum of electronic and thermal Enthalpies -1066.955545 Eh
Sum of electronic and thermal Free Energies -1067.011758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2729 -3.4033 -0.5807 3.6796

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1755 -113.2539 -99.6892 2.2389 -9.3867 3.9904

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