GENERAL INFO

Title: 000066909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39051
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: -1160.56197865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6235 8.1574 2.2346 9.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9803 -121.1606 -114.3810 20.3396 2.5967 -4.2034

JOB |

Energies

Energy Value Units
SCF Done: -1160.56192541 Eh
Zero-point correction 0.245322 Eh
Thermal correction to Energy 0.262870 Eh
Thermal correction to Enthalpy 0.263814 Eh
Thermal correction to Gibbs Free Energy 0.196824 Eh
Sum of electronic and zero-point Energies -1160.316604 Eh
Sum of electronic and thermal Energies -1160.299055 Eh
Sum of electronic and thermal Enthalpies -1160.298111 Eh
Sum of electronic and thermal Free Energies -1160.365101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8132 -8.2736 -1.2932 9.2014

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6755 -121.1060 -113.2744 -19.0889 -0.8092 -2.2052

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