GENERAL INFO

Title: 000215248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O3S
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: -1292.26876038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2644 -2.1412 1.3701 2.5557

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5416 -125.6400 -123.3624 13.9318 -2.3602 -1.0438

JOB |

Energies

Energy Value Units
SCF Done: -1292.26866400 Eh
Zero-point correction 0.285720 Eh
Thermal correction to Energy 0.307721 Eh
Thermal correction to Enthalpy 0.308665 Eh
Thermal correction to Gibbs Free Energy 0.232855 Eh
Sum of electronic and zero-point Energies -1291.982944 Eh
Sum of electronic and thermal Energies -1291.960943 Eh
Sum of electronic and thermal Enthalpies -1291.959999 Eh
Sum of electronic and thermal Free Energies -1292.035809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2689 2.4121 -0.8020 2.5561

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8332 -126.2348 -124.1274 -13.6393 -2.1415 -0.6991

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