GENERAL INFO

Title: 000022026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 O 2 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: -1198.70849725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8424 0.2166 -0.2687 9.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8455 -120.4034 -115.1256 25.7117 -13.0599 5.0475

JOB |

Energies

Energy Value Units
SCF Done: -1198.70848867 Eh
Zero-point correction 0.252009 Eh
Thermal correction to Energy 0.270044 Eh
Thermal correction to Enthalpy 0.270988 Eh
Thermal correction to Gibbs Free Energy 0.203119 Eh
Sum of electronic and zero-point Energies -1198.456479 Eh
Sum of electronic and thermal Energies -1198.438445 Eh
Sum of electronic and thermal Enthalpies -1198.437500 Eh
Sum of electronic and thermal Free Energies -1198.505370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8032 -0.8925 0.3043 9.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7155 -126.6883 -112.1542 29.5468 3.0600 -0.8888

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