GENERAL INFO

Title: 000187472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 1 S 1
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: -1069.58046105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4078 0.5642 -0.0692 2.4740

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5626 -98.7648 -114.9590 0.7805 -1.0531 0.8248

JOB |

Energies

Energy Value Units
SCF Done: -1069.58041823 Eh
Zero-point correction 0.255454 Eh
Thermal correction to Energy 0.271896 Eh
Thermal correction to Enthalpy 0.272840 Eh
Thermal correction to Gibbs Free Energy 0.208365 Eh
Sum of electronic and zero-point Energies -1069.324964 Eh
Sum of electronic and thermal Energies -1069.308522 Eh
Sum of electronic and thermal Enthalpies -1069.307578 Eh
Sum of electronic and thermal Free Energies -1069.372053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3754 0.6757 0.1449 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1802 -100.2891 -113.3590 1.7740 -0.0925 4.9477

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