GENERAL INFO

Title: 000243427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147737
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: -1311.76678311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5451 -2.0455 -2.4252 4.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5840 -115.5605 -133.1582 -8.6912 19.6676 10.3632

JOB |

Energies

Energy Value Units
SCF Done: -1311.76673378 Eh
Zero-point correction 0.256120 Eh
Thermal correction to Energy 0.276788 Eh
Thermal correction to Enthalpy 0.277732 Eh
Thermal correction to Gibbs Free Energy 0.203204 Eh
Sum of electronic and zero-point Energies -1311.510614 Eh
Sum of electronic and thermal Energies -1311.489946 Eh
Sum of electronic and thermal Enthalpies -1311.489002 Eh
Sum of electronic and thermal Free Energies -1311.563530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 2.8514 -2.1062 4.0680

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7443 -109.9025 -148.1118 1.1573 -6.6432 -0.1380

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