GENERAL INFO

Title: 000215257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14NS
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -879.402503215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2581 -2.9750 0.4763 4.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2306 -69.2765 -75.6208 -5.2702 3.5109 -0.0459

JOB |

Energies

Energy Value Units
SCF Done: -879.402501545 Eh
Zero-point correction 0.227633 Eh
Thermal correction to Energy 0.238850 Eh
Thermal correction to Enthalpy 0.239794 Eh
Thermal correction to Gibbs Free Energy 0.190666 Eh
Sum of electronic and zero-point Energies -879.174869 Eh
Sum of electronic and thermal Energies -879.163651 Eh
Sum of electronic and thermal Enthalpies -879.162707 Eh
Sum of electronic and thermal Free Energies -879.211836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7228 -3.0466 1.0742 4.2248

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2031 -70.0946 -75.2141 -2.2411 3.4052 -2.1406

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