GENERAL INFO

Title: 000214463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O3S
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: -1233.26791584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5095 -1.5924 2.9220 4.1679

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8575 -122.6356 -121.1959 -11.8511 -13.1524 -6.9996

JOB |

Energies

Energy Value Units
SCF Done: -1233.26792265 Eh
Zero-point correction 0.203963 Eh
Thermal correction to Energy 0.220725 Eh
Thermal correction to Enthalpy 0.221669 Eh
Thermal correction to Gibbs Free Energy 0.158092 Eh
Sum of electronic and zero-point Energies -1233.063959 Eh
Sum of electronic and thermal Energies -1233.047197 Eh
Sum of electronic and thermal Enthalpies -1233.046253 Eh
Sum of electronic and thermal Free Energies -1233.109830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3552 -1.6391 3.0223 4.1674

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3512 -121.5930 -120.8464 -14.1455 -11.9785 -5.3572

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