GENERAL INFO

Title: 000257476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO5S
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: -1254.59809964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0827 -0.0506 -4.3600 5.3400

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7068 -112.8718 -114.6050 5.8268 2.8270 6.7012

JOB |

Energies

Energy Value Units
SCF Done: -1254.59798822 Eh
Zero-point correction 0.230162 Eh
Thermal correction to Energy 0.246690 Eh
Thermal correction to Enthalpy 0.247634 Eh
Thermal correction to Gibbs Free Energy 0.185112 Eh
Sum of electronic and zero-point Energies -1254.367827 Eh
Sum of electronic and thermal Energies -1254.351298 Eh
Sum of electronic and thermal Enthalpies -1254.350354 Eh
Sum of electronic and thermal Free Energies -1254.412876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3304 1.5899 -3.8593 5.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2486 -109.4096 -120.0976 6.3858 -0.5463 -3.2737

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