GENERAL INFO

Title: 000191371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 1 O 7 S 1
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: -1444.19851236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1648 -3.3458 -2.3434 5.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.1901 -129.5383 -125.1190 -7.4098 10.9264 3.9239

JOB |

Energies

Energy Value Units
SCF Done: -1444.19848923 Eh
Zero-point correction 0.267641 Eh
Thermal correction to Energy 0.288432 Eh
Thermal correction to Enthalpy 0.289376 Eh
Thermal correction to Gibbs Free Energy 0.215869 Eh
Sum of electronic and zero-point Energies -1443.930848 Eh
Sum of electronic and thermal Energies -1443.910057 Eh
Sum of electronic and thermal Enthalpies -1443.909113 Eh
Sum of electronic and thermal Free Energies -1443.982620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9255 2.9763 -1.5645 5.1687

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6922 -131.8093 -124.5955 -16.5316 -6.0943 -5.6366

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