GENERAL INFO

Title: 000248757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.58232736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1850 -4.1522 1.5751 7.6142

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.2294 -123.7556 -109.0272 24.1852 5.1615 8.5951

JOB |

Energies

Energy Value Units
SCF Done: -1309.58229200 Eh
Zero-point correction 0.229414 Eh
Thermal correction to Energy 0.247399 Eh
Thermal correction to Enthalpy 0.248343 Eh
Thermal correction to Gibbs Free Energy 0.182266 Eh
Sum of electronic and zero-point Energies -1309.352878 Eh
Sum of electronic and thermal Energies -1309.334893 Eh
Sum of electronic and thermal Enthalpies -1309.333949 Eh
Sum of electronic and thermal Free Energies -1309.400026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2487 0.4657 -4.3261 7.6143

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8042 -117.2317 -124.6318 -30.5267 11.0853 7.9259

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