GENERAL INFO

Title: 000291470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2S
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: -1199.79975945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7141 -7.2704 2.4984 10.8907

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2459 -122.7172 -121.4619 13.5478 -13.2033 -0.4712

JOB |

Energies

Energy Value Units
SCF Done: -1199.79974841 Eh
Zero-point correction 0.271010 Eh
Thermal correction to Energy 0.290632 Eh
Thermal correction to Enthalpy 0.291576 Eh
Thermal correction to Gibbs Free Energy 0.219531 Eh
Sum of electronic and zero-point Energies -1199.528738 Eh
Sum of electronic and thermal Energies -1199.509116 Eh
Sum of electronic and thermal Enthalpies -1199.508172 Eh
Sum of electronic and thermal Free Energies -1199.580217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0566 8.1289 1.6540 10.8908

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0612 -124.0556 -120.9731 11.1865 11.9540 0.2872

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