GENERAL INFO

Title: 000113075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 1 O 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1140.56270170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0536 0.4899 1.1633 11.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2304 -81.7752 -99.1232 6.4555 -13.9520 1.2284

JOB |

Energies

Energy Value Units
SCF Done: -1140.56269123 Eh
Zero-point correction 0.208280 Eh
Thermal correction to Energy 0.224790 Eh
Thermal correction to Enthalpy 0.225734 Eh
Thermal correction to Gibbs Free Energy 0.163576 Eh
Sum of electronic and zero-point Energies -1140.354412 Eh
Sum of electronic and thermal Energies -1140.337901 Eh
Sum of electronic and thermal Enthalpies -1140.336957 Eh
Sum of electronic and thermal Free Energies -1140.399115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8987 0.1956 1.2325 11.9640

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9862 -81.4399 -99.6721 5.8530 -13.2453 0.5916

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