GENERAL INFO

Title: 000275711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NS
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: -879.015673487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1666 3.7313 -2.3461 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0159 -83.0143 -87.5089 -14.2758 2.2682 3.7105

JOB |

Energies

Energy Value Units
SCF Done: -879.015668018 Eh
Zero-point correction 0.208090 Eh
Thermal correction to Energy 0.221772 Eh
Thermal correction to Enthalpy 0.222716 Eh
Thermal correction to Gibbs Free Energy 0.166906 Eh
Sum of electronic and zero-point Energies -878.807578 Eh
Sum of electronic and thermal Energies -878.793896 Eh
Sum of electronic and thermal Enthalpies -878.792952 Eh
Sum of electronic and thermal Free Energies -878.848762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0172 3.8547 2.3435 5.4272

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7492 -84.3536 -87.3244 14.3603 1.7985 -3.9565

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