GENERAL INFO

Title: 000217198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5NOS
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: -911.315564425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0791 -2.2196 0.0003 4.6439

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4175 -86.7353 -83.4440 10.0058 0.0039 -0.0035

JOB |

Energies

Energy Value Units
SCF Done: -911.315576741 Eh
Zero-point correction 0.120555 Eh
Thermal correction to Energy 0.130668 Eh
Thermal correction to Enthalpy 0.131612 Eh
Thermal correction to Gibbs Free Energy 0.084149 Eh
Sum of electronic and zero-point Energies -911.195021 Eh
Sum of electronic and thermal Energies -911.184909 Eh
Sum of electronic and thermal Enthalpies -911.183965 Eh
Sum of electronic and thermal Free Energies -911.231428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9725 -2.4056 0.0003 4.6441

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0044 -84.4336 -83.4435 11.0048 0.0018 -0.0002

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