GENERAL INFO

Title: 000041960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 O 3 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: -1277.31380735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3031 3.2779 -3.3189 5.7157

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9132 -127.2218 -131.2226 -5.4947 26.2620 -4.7686

JOB |

Energies

Energy Value Units
SCF Done: -1277.31377878 Eh
Zero-point correction 0.320694 Eh
Thermal correction to Energy 0.341590 Eh
Thermal correction to Enthalpy 0.342534 Eh
Thermal correction to Gibbs Free Energy 0.269086 Eh
Sum of electronic and zero-point Energies -1276.993084 Eh
Sum of electronic and thermal Energies -1276.972189 Eh
Sum of electronic and thermal Enthalpies -1276.971244 Eh
Sum of electronic and thermal Free Energies -1277.044693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1433 -2.7455 3.9055 5.7159

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2608 -128.6583 -130.5876 0.6128 -25.9178 -5.1111

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