GENERAL INFO

Title: 000285180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO3S
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: -1066.28994206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6076 2.9119 -1.2634 6.4436

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4491 -103.7446 -101.7406 -3.5272 -12.7106 -7.3508

JOB |

Energies

Energy Value Units
SCF Done: -1066.28989367 Eh
Zero-point correction 0.213827 Eh
Thermal correction to Energy 0.229613 Eh
Thermal correction to Enthalpy 0.230557 Eh
Thermal correction to Gibbs Free Energy 0.168725 Eh
Sum of electronic and zero-point Energies -1066.076067 Eh
Sum of electronic and thermal Energies -1066.060281 Eh
Sum of electronic and thermal Enthalpies -1066.059336 Eh
Sum of electronic and thermal Free Energies -1066.121168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5964 -2.5165 1.9664 6.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8652 -95.7437 -110.0447 9.0578 9.7666 -1.2891

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