GENERAL INFO

Title: 000066471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -1348.80190390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7135 -7.3044 -3.4839 8.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9411 -132.4239 -127.5507 21.9390 6.0803 -2.4061

JOB |

Energies

Energy Value Units
SCF Done: -1348.80189717 Eh
Zero-point correction 0.256110 Eh
Thermal correction to Energy 0.276592 Eh
Thermal correction to Enthalpy 0.277536 Eh
Thermal correction to Gibbs Free Energy 0.204845 Eh
Sum of electronic and zero-point Energies -1348.545787 Eh
Sum of electronic and thermal Energies -1348.525305 Eh
Sum of electronic and thermal Enthalpies -1348.524361 Eh
Sum of electronic and thermal Free Energies -1348.597052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1112 7.9456 -2.2976 8.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6079 -135.2677 -126.2851 -18.2042 11.2396 2.2691

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