GENERAL INFO

Title: 000214481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O5S
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: -1539.46469864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3685 -1.7578 -3.5289 3.9596

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3443 -150.4524 -154.3969 8.7547 -15.7492 -9.4253

JOB |

Energies

Energy Value Units
SCF Done: -1539.46475131 Eh
Zero-point correction 0.300235 Eh
Thermal correction to Energy 0.324194 Eh
Thermal correction to Enthalpy 0.325138 Eh
Thermal correction to Gibbs Free Energy 0.244311 Eh
Sum of electronic and zero-point Energies -1539.164516 Eh
Sum of electronic and thermal Energies -1539.140557 Eh
Sum of electronic and thermal Enthalpies -1539.139613 Eh
Sum of electronic and thermal Free Energies -1539.220440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2773 1.8994 3.4625 3.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1024 -149.1414 -152.9240 -9.2560 14.9382 -10.2513

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