GENERAL INFO

Title: 000094837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61490
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: -954.154153540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1618 0.2580 -1.5743 5.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3855 -90.8370 -94.8942 12.3403 -7.6511 2.0994

JOB |

Energies

Energy Value Units
SCF Done: -954.154152429 Eh
Zero-point correction 0.211117 Eh
Thermal correction to Energy 0.226562 Eh
Thermal correction to Enthalpy 0.227506 Eh
Thermal correction to Gibbs Free Energy 0.167573 Eh
Sum of electronic and zero-point Energies -953.943036 Eh
Sum of electronic and thermal Energies -953.927591 Eh
Sum of electronic and thermal Enthalpies -953.926646 Eh
Sum of electronic and thermal Free Energies -953.986580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0367 0.1123 -1.9514 5.4026

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2038 -90.8402 -97.2036 10.3073 -9.9018 2.1062

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