GENERAL INFO

Title: 000288330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O5S
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: -1309.81801233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1765 -3.5508 1.7376 4.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0541 -108.4611 -121.9592 13.8636 -16.1024 3.1590

JOB |

Energies

Energy Value Units
SCF Done: -1309.81800064 Eh
Zero-point correction 0.242978 Eh
Thermal correction to Energy 0.263079 Eh
Thermal correction to Enthalpy 0.264023 Eh
Thermal correction to Gibbs Free Energy 0.191162 Eh
Sum of electronic and zero-point Energies -1309.575023 Eh
Sum of electronic and thermal Energies -1309.554922 Eh
Sum of electronic and thermal Enthalpies -1309.553978 Eh
Sum of electronic and thermal Free Energies -1309.626838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3852 3.5727 1.3808 4.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2801 -106.4086 -121.7602 12.1351 14.3316 -3.7183

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