GENERAL INFO

Title: 000231997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O3S
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: -1235.71132637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9208 -3.0559 3.3244 5.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4034 -105.6111 -126.6973 19.3693 -14.7270 -1.4580

JOB |

Energies

Energy Value Units
SCF Done: -1235.71135202 Eh
Zero-point correction 0.247880 Eh
Thermal correction to Energy 0.267086 Eh
Thermal correction to Enthalpy 0.268030 Eh
Thermal correction to Gibbs Free Energy 0.197391 Eh
Sum of electronic and zero-point Energies -1235.463472 Eh
Sum of electronic and thermal Energies -1235.444266 Eh
Sum of electronic and thermal Enthalpies -1235.443322 Eh
Sum of electronic and thermal Free Energies -1235.513961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1234 -4.4044 2.5715 5.9806

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7296 -114.3901 -125.8106 17.3215 -9.2074 4.8258

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