GENERAL INFO

Title: 000022763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1293.65284844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2557 6.2515 -2.0313 6.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4242 -139.5766 -112.5903 1.7141 -5.9029 4.3122

JOB |

Energies

Energy Value Units
SCF Done: -1293.65287358 Eh
Zero-point correction 0.241539 Eh
Thermal correction to Energy 0.259788 Eh
Thermal correction to Enthalpy 0.260732 Eh
Thermal correction to Gibbs Free Energy 0.192975 Eh
Sum of electronic and zero-point Energies -1293.411335 Eh
Sum of electronic and thermal Energies -1293.393086 Eh
Sum of electronic and thermal Enthalpies -1293.392142 Eh
Sum of electronic and thermal Free Energies -1293.459898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8902 5.1840 4.2241 6.9491

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5974 -127.8413 -124.9387 6.1225 3.1769 -12.1738

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