GENERAL INFO

Title: 000243429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N2O4S
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: -1464.20812749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2834 3.4501 3.2223 4.7293

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3290 -156.3556 -147.7720 3.8708 11.3732 -5.3761

JOB |

Energies

Energy Value Units
SCF Done: -1464.20809520 Eh
Zero-point correction 0.293425 Eh
Thermal correction to Energy 0.317019 Eh
Thermal correction to Enthalpy 0.317963 Eh
Thermal correction to Gibbs Free Energy 0.236662 Eh
Sum of electronic and zero-point Energies -1463.914670 Eh
Sum of electronic and thermal Energies -1463.891077 Eh
Sum of electronic and thermal Enthalpies -1463.890132 Eh
Sum of electronic and thermal Free Energies -1463.971433 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2326 -4.0640 -2.4067 4.7289

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0560 -158.6742 -145.6971 -5.2331 -11.6536 -3.4978

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