GENERAL INFO

Title: 000243413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147715
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: -990.989079902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9834 0.0000 -0.4777 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0393 -80.7958 -102.2019 0.0010 4.6026 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -990.989079712 Eh
Zero-point correction 0.198596 Eh
Thermal correction to Energy 0.211952 Eh
Thermal correction to Enthalpy 0.212896 Eh
Thermal correction to Gibbs Free Energy 0.153762 Eh
Sum of electronic and zero-point Energies -990.790484 Eh
Sum of electronic and thermal Energies -990.777127 Eh
Sum of electronic and thermal Enthalpies -990.776183 Eh
Sum of electronic and thermal Free Energies -990.835318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9817 0.0000 -0.4917 4.0120

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6891 -80.7959 -102.1022 0.0004 -4.8546 0.0004

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