GENERAL INFO

Title: 000284427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O4S
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: -1385.73287887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2475 -2.1295 -0.2266 2.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0187 -150.6209 -137.7160 35.3621 -6.3225 2.3700

JOB |

Energies

Energy Value Units
SCF Done: -1385.73285452 Eh
Zero-point correction 0.239220 Eh
Thermal correction to Energy 0.259354 Eh
Thermal correction to Enthalpy 0.260299 Eh
Thermal correction to Gibbs Free Energy 0.186215 Eh
Sum of electronic and zero-point Energies -1385.493634 Eh
Sum of electronic and thermal Energies -1385.473500 Eh
Sum of electronic and thermal Enthalpies -1385.472556 Eh
Sum of electronic and thermal Free Energies -1385.546639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6226 2.3873 -0.2367 2.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0795 -131.7513 -136.9869 24.2271 -0.6903 2.5536

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