GENERAL INFO

Title: 000280947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O3S
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: -1311.82560569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7535 3.6215 2.8159 8.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4461 -122.4776 -138.3322 -1.9289 23.8232 -1.1658

JOB |

Energies

Energy Value Units
SCF Done: -1311.82559979 Eh
Zero-point correction 0.260018 Eh
Thermal correction to Energy 0.280215 Eh
Thermal correction to Enthalpy 0.281159 Eh
Thermal correction to Gibbs Free Energy 0.208373 Eh
Sum of electronic and zero-point Energies -1311.565582 Eh
Sum of electronic and thermal Energies -1311.545385 Eh
Sum of electronic and thermal Enthalpies -1311.544441 Eh
Sum of electronic and thermal Free Energies -1311.617227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7725 3.5245 2.8921 8.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2303 -122.4082 -138.8206 -4.1190 22.4995 -0.8258

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