GENERAL INFO

Title: 000034829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 O 1 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: -954.167087080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0147 1.4724 -0.8502 2.6362

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7371 -86.2971 -93.1731 -0.8354 0.6431 -0.9959

JOB |

Energies

Energy Value Units
SCF Done: -954.167099603 Eh
Zero-point correction 0.215636 Eh
Thermal correction to Energy 0.229517 Eh
Thermal correction to Enthalpy 0.230462 Eh
Thermal correction to Gibbs Free Energy 0.174658 Eh
Sum of electronic and zero-point Energies -953.951464 Eh
Sum of electronic and thermal Energies -953.937582 Eh
Sum of electronic and thermal Enthalpies -953.936638 Eh
Sum of electronic and thermal Free Energies -953.992442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1017 -1.3704 0.8087 2.6361

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4782 -85.7370 -93.2346 0.9873 -0.6972 -1.0110

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