GENERAL INFO

Title: 000247789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O5S
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: -1463.23893270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1620 -3.4178 -1.8437 8.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6040 -121.2865 -147.9783 13.2870 17.9883 -4.2033

JOB |

Energies

Energy Value Units
SCF Done: -1463.23892909 Eh
Zero-point correction 0.287227 Eh
Thermal correction to Energy 0.310958 Eh
Thermal correction to Enthalpy 0.311902 Eh
Thermal correction to Gibbs Free Energy 0.231508 Eh
Sum of electronic and zero-point Energies -1462.951702 Eh
Sum of electronic and thermal Energies -1462.927971 Eh
Sum of electronic and thermal Enthalpies -1462.927027 Eh
Sum of electronic and thermal Free Energies -1463.007421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1712 -3.4627 1.7201 8.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1143 -121.1532 -147.6243 -12.2818 16.9756 4.9229

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