GENERAL INFO

Title: 000211519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126176
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: -1257.96280634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1342 7.8572 0.3389 8.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5336 -133.5609 -128.5435 16.6662 -4.2509 0.3729

JOB |

Energies

Energy Value Units
SCF Done: -1257.96280787 Eh
Zero-point correction 0.281534 Eh
Thermal correction to Energy 0.301326 Eh
Thermal correction to Enthalpy 0.302270 Eh
Thermal correction to Gibbs Free Energy 0.230597 Eh
Sum of electronic and zero-point Energies -1257.681274 Eh
Sum of electronic and thermal Energies -1257.661482 Eh
Sum of electronic and thermal Enthalpies -1257.660538 Eh
Sum of electronic and thermal Free Energies -1257.732211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6530 -7.6936 -0.4259 8.1493

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1075 -127.9231 -128.8069 18.6365 5.7486 -0.9793

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