GENERAL INFO

Title: 000005679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1200.99915875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2145 1.2723 5.4302 6.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4790 -113.9983 -132.0099 -6.6967 -6.1691 -9.0088

JOB |

Energies

Energy Value Units
SCF Done: -1200.99916961 Eh
Zero-point correction 0.295851 Eh
Thermal correction to Energy 0.315490 Eh
Thermal correction to Enthalpy 0.316435 Eh
Thermal correction to Gibbs Free Energy 0.244559 Eh
Sum of electronic and zero-point Energies -1200.703318 Eh
Sum of electronic and thermal Energies -1200.683679 Eh
Sum of electronic and thermal Enthalpies -1200.682735 Eh
Sum of electronic and thermal Free Energies -1200.754611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1992 -1.0846 -5.4825 6.9905

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4633 -113.5477 -131.4567 6.9396 8.0186 -8.2972

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