GENERAL INFO

Title: 000246365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11NOS
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: -991.084758005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2561 1.3125 -0.0494 1.8174

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0360 -88.3434 -101.2101 3.2270 -0.2498 -0.5217

JOB |

Energies

Energy Value Units
SCF Done: -991.084717689 Eh
Zero-point correction 0.199740 Eh
Thermal correction to Energy 0.213394 Eh
Thermal correction to Enthalpy 0.214338 Eh
Thermal correction to Gibbs Free Energy 0.157467 Eh
Sum of electronic and zero-point Energies -990.884977 Eh
Sum of electronic and thermal Energies -990.871324 Eh
Sum of electronic and thermal Enthalpies -990.870380 Eh
Sum of electronic and thermal Free Energies -990.927251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1405 -1.4151 0.0045 1.8175

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5179 -89.0782 -101.2314 -1.9578 0.0302 -0.0169

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