GENERAL INFO

Title: 000257184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NOS
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: -992.254882141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8708 0.5721 -2.3782 3.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6167 -93.4828 -104.8686 -0.0756 -8.3071 0.0084

JOB |

Energies

Energy Value Units
SCF Done: -992.254897343 Eh
Zero-point correction 0.222206 Eh
Thermal correction to Energy 0.236163 Eh
Thermal correction to Enthalpy 0.237107 Eh
Thermal correction to Gibbs Free Energy 0.180788 Eh
Sum of electronic and zero-point Energies -992.032691 Eh
Sum of electronic and thermal Energies -992.018734 Eh
Sum of electronic and thermal Enthalpies -992.017790 Eh
Sum of electronic and thermal Free Energies -992.074109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9068 0.1409 -2.3993 3.7718

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9865 -94.3630 -103.5812 -2.2293 7.2549 3.1467

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