GENERAL INFO

Title: 000292352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14N2O5S
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: -1271.78670630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3693 1.5588 3.9231 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6299 -118.0822 -121.8661 32.8440 6.2400 -0.0551

JOB |

Energies

Energy Value Units
SCF Done: -1271.78666560 Eh
Zero-point correction 0.237356 Eh
Thermal correction to Energy 0.256382 Eh
Thermal correction to Enthalpy 0.257326 Eh
Thermal correction to Gibbs Free Energy 0.186349 Eh
Sum of electronic and zero-point Energies -1271.549310 Eh
Sum of electronic and thermal Energies -1271.530283 Eh
Sum of electronic and thermal Enthalpies -1271.529339 Eh
Sum of electronic and thermal Free Energies -1271.600316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3948 -3.1828 -2.7694 4.2375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7216 -120.6955 -120.7683 -32.2646 7.0284 0.2251

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