GENERAL INFO

Title: 000279817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23N3O6S
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: -1521.43446707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7620 -0.2867 -1.8327 3.3272

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3150 -145.3396 -150.2113 5.3554 -16.8169 2.6056

JOB |

Energies

Energy Value Units
SCF Done: -1521.43439400 Eh
Zero-point correction 0.366765 Eh
Thermal correction to Energy 0.394417 Eh
Thermal correction to Enthalpy 0.395361 Eh
Thermal correction to Gibbs Free Energy 0.301365 Eh
Sum of electronic and zero-point Energies -1521.067629 Eh
Sum of electronic and thermal Energies -1521.039977 Eh
Sum of electronic and thermal Enthalpies -1521.039033 Eh
Sum of electronic and thermal Free Energies -1521.133029 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6185 1.1481 1.7006 3.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5379 -140.9806 -150.5186 -5.4809 -15.0401 1.9364

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