GENERAL INFO

Title: 000238606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2O4S
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: -1347.72452334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 6.6395 0.0001 6.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4086 -130.1347 -119.1200 0.0047 -0.0022 -0.0122

JOB |

Energies

Energy Value Units
SCF Done: -1347.72452317 Eh
Zero-point correction 0.237118 Eh
Thermal correction to Energy 0.254500 Eh
Thermal correction to Enthalpy 0.255444 Eh
Thermal correction to Gibbs Free Energy 0.187978 Eh
Sum of electronic and zero-point Energies -1347.487405 Eh
Sum of electronic and thermal Energies -1347.470023 Eh
Sum of electronic and thermal Enthalpies -1347.469079 Eh
Sum of electronic and thermal Free Energies -1347.536545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 6.6370 -0.1793 6.6395

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.4086 -130.1562 -119.1287 -0.0095 -0.0007 0.3111

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