GENERAL INFO

Title: 000137417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71035
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 1 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: -1105.21813316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9057 6.4472 1.2855 6.6363

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4076 -119.5905 -102.9502 -6.4606 -0.4435 -2.3603

JOB |

Energies

Energy Value Units
SCF Done: -1105.21820177 Eh
Zero-point correction 0.228833 Eh
Thermal correction to Energy 0.243849 Eh
Thermal correction to Enthalpy 0.244793 Eh
Thermal correction to Gibbs Free Energy 0.185410 Eh
Sum of electronic and zero-point Energies -1104.989369 Eh
Sum of electronic and thermal Energies -1104.974353 Eh
Sum of electronic and thermal Enthalpies -1104.973409 Eh
Sum of electronic and thermal Free Energies -1105.032792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9136 -6.5728 0.0763 6.6364

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4795 -118.3835 -102.6095 -6.3785 -0.9499 -0.7857

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