GENERAL INFO

Title: 000059186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1198.76691544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4396 3.7773 -0.5547 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9418 -122.0099 -114.4208 -17.9726 6.5440 9.9050

JOB |

Energies

Energy Value Units
SCF Done: -1198.76691261 Eh
Zero-point correction 0.252569 Eh
Thermal correction to Energy 0.270498 Eh
Thermal correction to Enthalpy 0.271442 Eh
Thermal correction to Gibbs Free Energy 0.200756 Eh
Sum of electronic and zero-point Energies -1198.514344 Eh
Sum of electronic and thermal Energies -1198.496415 Eh
Sum of electronic and thermal Enthalpies -1198.495471 Eh
Sum of electronic and thermal Free Energies -1198.566156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3990 -3.7501 0.7384 3.8429

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6312 -122.3882 -115.1183 17.2657 -7.3940 9.9787

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