GENERAL INFO

Title: 000295693
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17N3O3S
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: -1368.47983674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7097 4.7435 -0.7497 5.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5908 -128.3301 -138.5729 -13.3312 3.1430 -4.4036

JOB |

Energies

Energy Value Units
SCF Done: -1368.47982890 Eh
Zero-point correction 0.300169 Eh
Thermal correction to Energy 0.322116 Eh
Thermal correction to Enthalpy 0.323060 Eh
Thermal correction to Gibbs Free Energy 0.247343 Eh
Sum of electronic and zero-point Energies -1368.179660 Eh
Sum of electronic and thermal Energies -1368.157713 Eh
Sum of electronic and thermal Enthalpies -1368.156768 Eh
Sum of electronic and thermal Free Energies -1368.232486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3872 -5.0812 0.1472 5.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3449 -129.6687 -139.8356 -8.4552 -0.5165 1.0769

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