GENERAL INFO

Title: 000267356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O4S
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: -1388.08084707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1800 3.1117 -0.4615 3.1509

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8038 -125.2659 -154.2522 -1.3022 -9.5087 -16.8821

JOB |

Energies

Energy Value Units
SCF Done: -1388.08088157 Eh
Zero-point correction 0.281467 Eh
Thermal correction to Energy 0.304460 Eh
Thermal correction to Enthalpy 0.305404 Eh
Thermal correction to Gibbs Free Energy 0.227862 Eh
Sum of electronic and zero-point Energies -1387.799415 Eh
Sum of electronic and thermal Energies -1387.776422 Eh
Sum of electronic and thermal Enthalpies -1387.775478 Eh
Sum of electronic and thermal Free Energies -1387.853020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6877 -3.0617 -0.2793 3.1504

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9121 -123.3618 -152.9157 -2.5859 11.5761 16.9549

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