GENERAL INFO

Title: 000083333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 N 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: -955.154147849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7133 0.5511 0.6337 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7383 -81.8093 -99.9926 -3.0901 2.6851 3.6426

JOB |

Energies

Energy Value Units
SCF Done: -955.154148771 Eh
Zero-point correction 0.222959 Eh
Thermal correction to Energy 0.236750 Eh
Thermal correction to Enthalpy 0.237695 Eh
Thermal correction to Gibbs Free Energy 0.180961 Eh
Sum of electronic and zero-point Energies -954.931190 Eh
Sum of electronic and thermal Energies -954.917398 Eh
Sum of electronic and thermal Enthalpies -954.916454 Eh
Sum of electronic and thermal Free Energies -954.973188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7749 -0.4316 -0.5515 1.9080

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7612 -80.9076 -100.4030 0.9100 -3.3689 2.5399

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