GENERAL INFO

Title: 000179961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -1031.42608610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9568 -3.2092 3.1231 4.5791

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3300 -106.7088 -101.1676 3.7430 -4.5768 -2.9759

JOB |

Energies

Energy Value Units
SCF Done: -1031.42608504 Eh
Zero-point correction 0.244963 Eh
Thermal correction to Energy 0.262435 Eh
Thermal correction to Enthalpy 0.263379 Eh
Thermal correction to Gibbs Free Energy 0.195859 Eh
Sum of electronic and zero-point Energies -1031.181122 Eh
Sum of electronic and thermal Energies -1031.163650 Eh
Sum of electronic and thermal Enthalpies -1031.162706 Eh
Sum of electronic and thermal Free Energies -1031.230226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7330 4.4284 -0.9049 4.5789

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0568 -102.2828 -105.3361 -4.4621 2.6797 -3.8964

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