GENERAL INFO

Title: 000230689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4S
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: -1308.45041447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5859 2.2414 -3.9100 4.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2956 -144.8915 -121.4280 5.4291 -3.3668 7.5182

JOB |

Energies

Energy Value Units
SCF Done: -1308.45034639 Eh
Zero-point correction 0.207675 Eh
Thermal correction to Energy 0.225909 Eh
Thermal correction to Enthalpy 0.226854 Eh
Thermal correction to Gibbs Free Energy 0.157665 Eh
Sum of electronic and zero-point Energies -1308.242672 Eh
Sum of electronic and thermal Energies -1308.224437 Eh
Sum of electronic and thermal Enthalpies -1308.223493 Eh
Sum of electronic and thermal Free Energies -1308.292681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3336 4.1840 2.2829 4.7779

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5861 -133.9921 -120.7211 -20.8554 3.1343 4.4497

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