GENERAL INFO

Title: 000243378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O3S
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: -1234.51083387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1583 -2.3495 -1.3500 4.1615

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6438 -113.6355 -121.0645 -17.4468 -10.1639 3.6493

JOB |

Energies

Energy Value Units
SCF Done: -1234.51082693 Eh
Zero-point correction 0.226357 Eh
Thermal correction to Energy 0.244198 Eh
Thermal correction to Enthalpy 0.245142 Eh
Thermal correction to Gibbs Free Energy 0.177910 Eh
Sum of electronic and zero-point Energies -1234.284470 Eh
Sum of electronic and thermal Energies -1234.266629 Eh
Sum of electronic and thermal Enthalpies -1234.265685 Eh
Sum of electronic and thermal Free Energies -1234.332917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3227 3.4219 0.4600 4.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7856 -120.8193 -122.5790 11.7510 2.6274 -0.5843

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