GENERAL INFO

Title: 000285514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO5S
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: -1332.12448213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6218 -0.9298 -2.9936 4.7900

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7119 -126.4337 -120.2406 1.8940 1.1043 5.4948

JOB |

Energies

Energy Value Units
SCF Done: -1332.12443976 Eh
Zero-point correction 0.264443 Eh
Thermal correction to Energy 0.285138 Eh
Thermal correction to Enthalpy 0.286082 Eh
Thermal correction to Gibbs Free Energy 0.210238 Eh
Sum of electronic and zero-point Energies -1331.859997 Eh
Sum of electronic and thermal Energies -1331.839302 Eh
Sum of electronic and thermal Enthalpies -1331.838358 Eh
Sum of electronic and thermal Free Energies -1331.914202 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2869 1.3787 3.1998 4.7899

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6138 -127.5925 -121.7712 1.5725 -1.6405 3.8021

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