GENERAL INFO

Title: 000066236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39626
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 N 2 O 4 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: -1309.57364936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7547 -0.1718 -7.7031 7.9023

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0875 -129.8745 -123.9281 -16.1625 -0.0479 -10.9403

JOB |

Energies

Energy Value Units
SCF Done: -1309.57368170 Eh
Zero-point correction 0.228489 Eh
Thermal correction to Energy 0.247613 Eh
Thermal correction to Enthalpy 0.248557 Eh
Thermal correction to Gibbs Free Energy 0.178430 Eh
Sum of electronic and zero-point Energies -1309.345193 Eh
Sum of electronic and thermal Energies -1309.326069 Eh
Sum of electronic and thermal Enthalpies -1309.325125 Eh
Sum of electronic and thermal Free Energies -1309.395252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8530 0.6051 7.6584 7.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9595 -127.7027 -121.6378 15.5978 0.6037 -9.7042

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