GENERAL INFO

Title: 000079950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1385.75715008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9819 6.9592 0.8542 9.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6477 -146.7367 -133.9386 24.6104 11.5530 6.6531

JOB |

Energies

Energy Value Units
SCF Done: -1385.75709517 Eh
Zero-point correction 0.241738 Eh
Thermal correction to Energy 0.260824 Eh
Thermal correction to Enthalpy 0.261768 Eh
Thermal correction to Gibbs Free Energy 0.193540 Eh
Sum of electronic and zero-point Energies -1385.515357 Eh
Sum of electronic and thermal Energies -1385.496271 Eh
Sum of electronic and thermal Enthalpies -1385.495327 Eh
Sum of electronic and thermal Free Energies -1385.563556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0361 5.1461 -2.9931 9.2167

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8142 -125.5750 -143.6546 24.9470 -5.7754 4.8755

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