GENERAL INFO

Title: 000154701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 N 2 O 5 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: -1459.64146261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4726 -1.0256 -4.3892 7.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0493 -143.8551 -149.6188 -20.6659 -2.8556 1.6285

JOB |

Energies

Energy Value Units
SCF Done: -1459.64142935 Eh
Zero-point correction 0.223205 Eh
Thermal correction to Energy 0.242934 Eh
Thermal correction to Enthalpy 0.243878 Eh
Thermal correction to Gibbs Free Energy 0.173402 Eh
Sum of electronic and zero-point Energies -1459.418224 Eh
Sum of electronic and thermal Energies -1459.398495 Eh
Sum of electronic and thermal Enthalpies -1459.397551 Eh
Sum of electronic and thermal Free Energies -1459.468027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9664 1.5063 -3.5207 7.0896

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1601 -138.7588 -147.7681 -25.2850 -2.7815 0.9636

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