GENERAL INFO

Title: 000083100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -1160.57225514 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6680 8.2470 -1.4640 9.1439

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4876 -123.3079 -105.3971 -1.5760 0.1403 11.0914

JOB |

Energies

Energy Value Units
SCF Done: -1160.57220838 Eh
Zero-point correction 0.244167 Eh
Thermal correction to Energy 0.262005 Eh
Thermal correction to Enthalpy 0.262950 Eh
Thermal correction to Gibbs Free Energy 0.196895 Eh
Sum of electronic and zero-point Energies -1160.328041 Eh
Sum of electronic and thermal Energies -1160.310203 Eh
Sum of electronic and thermal Enthalpies -1160.309259 Eh
Sum of electronic and thermal Free Energies -1160.375313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1894 -7.9896 -1.4947 9.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3645 -121.2538 -105.3856 -0.8270 0.4005 -10.6540

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