GENERAL INFO

Title: 000004298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -1200.99998863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4109 5.8606 -4.1866 7.9692

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5392 -127.9219 -121.2210 13.3264 -2.1272 12.6647

JOB |

Energies

Energy Value Units
SCF Done: -1200.99997544 Eh
Zero-point correction 0.295751 Eh
Thermal correction to Energy 0.315439 Eh
Thermal correction to Enthalpy 0.316383 Eh
Thermal correction to Gibbs Free Energy 0.244376 Eh
Sum of electronic and zero-point Energies -1200.704224 Eh
Sum of electronic and thermal Energies -1200.684536 Eh
Sum of electronic and thermal Enthalpies -1200.683592 Eh
Sum of electronic and thermal Free Energies -1200.755599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3025 -6.2001 -3.7631 7.9693

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1736 -129.3292 -119.1080 10.9213 -0.2773 -11.5436

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