GENERAL INFO

Title: 000295698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N2O3S
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: -1273.91850682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4765 1.0811 0.3553 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5857 -136.9198 -119.4848 5.4488 0.4417 -2.3337

JOB |

Energies

Energy Value Units
SCF Done: -1273.91852839 Eh
Zero-point correction 0.254277 Eh
Thermal correction to Energy 0.273990 Eh
Thermal correction to Enthalpy 0.274934 Eh
Thermal correction to Gibbs Free Energy 0.202176 Eh
Sum of electronic and zero-point Energies -1273.664251 Eh
Sum of electronic and thermal Energies -1273.644539 Eh
Sum of electronic and thermal Enthalpies -1273.643594 Eh
Sum of electronic and thermal Free Energies -1273.716352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3513 -1.2841 -0.0002 1.8641

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8540 -136.6085 -119.5255 0.0600 -0.1198 2.8612

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