GENERAL INFO

Title: 000239015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O4S
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: -1465.52207347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6515 -5.3762 -8.6606 10.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8692 -176.2675 -144.8253 8.5250 3.4174 4.0385

JOB |

Energies

Energy Value Units
SCF Done: -1465.52207444 Eh
Zero-point correction 0.320546 Eh
Thermal correction to Energy 0.344675 Eh
Thermal correction to Enthalpy 0.345619 Eh
Thermal correction to Gibbs Free Energy 0.263088 Eh
Sum of electronic and zero-point Energies -1465.201528 Eh
Sum of electronic and thermal Energies -1465.177399 Eh
Sum of electronic and thermal Enthalpies -1465.176455 Eh
Sum of electronic and thermal Free Energies -1465.258986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6320 5.3216 -8.6956 10.2143

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8638 -175.4218 -144.7040 8.4582 -3.5997 -4.5972

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