GENERAL INFO

Title: 000246224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O4S
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: -1351.25894592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7290 -2.2987 1.7123 6.4061

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8071 -139.3465 -126.5397 -5.2405 19.6761 5.2906

JOB |

Energies

Energy Value Units
SCF Done: -1351.25888010 Eh
Zero-point correction 0.298838 Eh
Thermal correction to Energy 0.321307 Eh
Thermal correction to Enthalpy 0.322251 Eh
Thermal correction to Gibbs Free Energy 0.244001 Eh
Sum of electronic and zero-point Energies -1350.960042 Eh
Sum of electronic and thermal Energies -1350.937573 Eh
Sum of electronic and thermal Enthalpies -1350.936629 Eh
Sum of electronic and thermal Free Energies -1351.014879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5948 1.9226 2.4569 6.4058

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9532 -134.4822 -136.9586 20.1053 -1.7218 -5.8493

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