GENERAL INFO

Title: 000226998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3O5S
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: -1480.52060815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4305 4.3232 2.1462 5.9215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8739 -171.6779 -158.2520 2.0816 -14.5494 -18.7599

JOB |

Energies

Energy Value Units
SCF Done: -1480.52053493 Eh
Zero-point correction 0.298369 Eh
Thermal correction to Energy 0.322761 Eh
Thermal correction to Enthalpy 0.323705 Eh
Thermal correction to Gibbs Free Energy 0.239056 Eh
Sum of electronic and zero-point Energies -1480.222166 Eh
Sum of electronic and thermal Energies -1480.197774 Eh
Sum of electronic and thermal Enthalpies -1480.196830 Eh
Sum of electronic and thermal Free Energies -1480.281478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1875 3.5979 -2.1415 5.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1442 -174.0102 -143.8317 -11.8278 -18.5824 21.1838

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