GENERAL INFO

Title: 000127663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1160.67850357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5570 3.4237 2.6328 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8986 -90.4490 -116.8725 -16.7334 -6.9790 -1.4369

JOB |

Energies

Energy Value Units
SCF Done: -1160.67848688 Eh
Zero-point correction 0.247284 Eh
Thermal correction to Energy 0.264194 Eh
Thermal correction to Enthalpy 0.265138 Eh
Thermal correction to Gibbs Free Energy 0.201278 Eh
Sum of electronic and zero-point Energies -1160.431203 Eh
Sum of electronic and thermal Energies -1160.414293 Eh
Sum of electronic and thermal Enthalpies -1160.413349 Eh
Sum of electronic and thermal Free Energies -1160.477209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3487 -3.4365 2.8046 5.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7889 -89.3785 -115.9785 -15.3327 7.5008 -0.2999

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