GENERAL INFO

Title: 000200811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1161.91004347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1210 -0.3473 -4.0054 7.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7929 -105.6504 -123.6249 -8.6691 -8.7870 -6.0741

JOB |

Energies

Energy Value Units
SCF Done: -1161.91002139 Eh
Zero-point correction 0.265174 Eh
Thermal correction to Energy 0.285438 Eh
Thermal correction to Enthalpy 0.286382 Eh
Thermal correction to Gibbs Free Energy 0.214824 Eh
Sum of electronic and zero-point Energies -1161.644848 Eh
Sum of electronic and thermal Energies -1161.624584 Eh
Sum of electronic and thermal Enthalpies -1161.623639 Eh
Sum of electronic and thermal Free Energies -1161.695198 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9021 0.0952 -4.3334 7.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8712 -104.9519 -124.9885 -8.4245 7.8770 6.1925

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