GENERAL INFO

Title: 000279672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17NO4S
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: -1257.96424008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6509 3.3764 0.3363 3.4550

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4275 -118.1113 -120.5673 11.1048 0.3283 5.0940

JOB |

Energies

Energy Value Units
SCF Done: -1257.96425220 Eh
Zero-point correction 0.280631 Eh
Thermal correction to Energy 0.300706 Eh
Thermal correction to Enthalpy 0.301650 Eh
Thermal correction to Gibbs Free Energy 0.229012 Eh
Sum of electronic and zero-point Energies -1257.683622 Eh
Sum of electronic and thermal Energies -1257.663547 Eh
Sum of electronic and thermal Enthalpies -1257.662602 Eh
Sum of electronic and thermal Free Energies -1257.735240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2229 3.2306 0.0557 3.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8729 -120.3857 -121.0959 -6.8019 -2.8668 -3.5329

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