GENERAL INFO

Title: 000274115
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170134
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: -1311.82018236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0392 -6.6795 1.9494 6.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9449 -139.8614 -126.7647 18.1022 -14.8996 8.7602

JOB |

Energies

Energy Value Units
SCF Done: -1311.82015016 Eh
Zero-point correction 0.258218 Eh
Thermal correction to Energy 0.277530 Eh
Thermal correction to Enthalpy 0.278474 Eh
Thermal correction to Gibbs Free Energy 0.208062 Eh
Sum of electronic and zero-point Energies -1311.561932 Eh
Sum of electronic and thermal Energies -1311.542620 Eh
Sum of electronic and thermal Enthalpies -1311.541676 Eh
Sum of electronic and thermal Free Energies -1311.612089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4332 6.6648 1.9523 6.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3368 -140.0788 -127.5924 16.0278 13.8756 -9.5712

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