GENERAL INFO

Title: 000066235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39596
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: -1160.56960988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -7.3288 -3.2516 8.0916

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5971 -114.8552 -105.8865 8.1503 1.0462 -15.4109

JOB |

Energies

Energy Value Units
SCF Done: -1160.56957217 Eh
Zero-point correction 0.243893 Eh
Thermal correction to Energy 0.261824 Eh
Thermal correction to Enthalpy 0.262768 Eh
Thermal correction to Gibbs Free Energy 0.197008 Eh
Sum of electronic and zero-point Energies -1160.325680 Eh
Sum of electronic and thermal Energies -1160.307748 Eh
Sum of electronic and thermal Enthalpies -1160.306804 Eh
Sum of electronic and thermal Free Energies -1160.372565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5811 7.2281 3.2766 8.0920

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6381 -113.7841 -105.4630 -7.5661 0.0202 -14.4147

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