GENERAL INFO

Title: 000286922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S
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: -1368.69917090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4656 0.3200 -1.7659 4.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0352 -119.7569 -143.8268 1.3797 14.9298 3.1608

JOB |

Energies

Energy Value Units
SCF Done: -1368.69914667 Eh
Zero-point correction 0.242578 Eh
Thermal correction to Energy 0.262966 Eh
Thermal correction to Enthalpy 0.263910 Eh
Thermal correction to Gibbs Free Energy 0.189820 Eh
Sum of electronic and zero-point Energies -1368.456569 Eh
Sum of electronic and thermal Energies -1368.436181 Eh
Sum of electronic and thermal Enthalpies -1368.435237 Eh
Sum of electronic and thermal Free Energies -1368.509327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4291 0.4582 -1.8261 4.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0686 -120.1142 -142.3247 6.2181 -14.1451 4.7206

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