GENERAL INFO

Title: 000208448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 3 S 1
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: -1234.53286981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8197 2.1703 -2.5468 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2431 -101.6758 -122.7123 -14.1756 10.2108 7.3262

JOB |

Energies

Energy Value Units
SCF Done: -1234.53285485 Eh
Zero-point correction 0.227172 Eh
Thermal correction to Energy 0.244990 Eh
Thermal correction to Enthalpy 0.245935 Eh
Thermal correction to Gibbs Free Energy 0.180256 Eh
Sum of electronic and zero-point Energies -1234.305683 Eh
Sum of electronic and thermal Energies -1234.287864 Eh
Sum of electronic and thermal Enthalpies -1234.286920 Eh
Sum of electronic and thermal Free Energies -1234.352599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2095 2.5332 1.9972 3.4451

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7042 -102.6542 -118.3407 15.7715 8.2468 -8.5218

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