GENERAL INFO

Title: 000228391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3O4S
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: -1367.38899777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3655 -4.2564 -3.7965 6.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3588 -154.5876 -132.4053 0.8379 7.0961 2.7249

JOB |

Energies

Energy Value Units
SCF Done: -1367.38893320 Eh
Zero-point correction 0.291016 Eh
Thermal correction to Energy 0.312217 Eh
Thermal correction to Enthalpy 0.313161 Eh
Thermal correction to Gibbs Free Energy 0.240039 Eh
Sum of electronic and zero-point Energies -1367.097917 Eh
Sum of electronic and thermal Energies -1367.076716 Eh
Sum of electronic and thermal Enthalpies -1367.075772 Eh
Sum of electronic and thermal Free Energies -1367.148894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4059 -2.1155 -4.4692 6.6227

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1456 -151.7940 -135.7552 -4.1417 5.2970 -5.1528

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