GENERAL INFO

Title: 000291715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181668
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: -1234.57997770 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2626 -7.7301 -2.5401 8.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8763 -116.7253 -109.9819 9.4199 -2.1305 4.3971

JOB |

Energies

Energy Value Units
SCF Done: -1234.57997384 Eh
Zero-point correction 0.227680 Eh
Thermal correction to Energy 0.245494 Eh
Thermal correction to Enthalpy 0.246439 Eh
Thermal correction to Gibbs Free Energy 0.180511 Eh
Sum of electronic and zero-point Energies -1234.352294 Eh
Sum of electronic and thermal Energies -1234.334479 Eh
Sum of electronic and thermal Enthalpies -1234.333535 Eh
Sum of electronic and thermal Free Energies -1234.399463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6324 -8.1043 -0.4364 8.1407

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9969 -115.7670 -112.7621 7.5105 -3.7980 5.8761

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