GENERAL INFO

Title: 000193204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -1312.27201626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1680 -4.0787 -0.3994 4.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3162 -110.3007 -128.6392 -6.9149 16.5072 -3.9077

JOB |

Energies

Energy Value Units
SCF Done: -1312.27201800 Eh
Zero-point correction 0.275908 Eh
Thermal correction to Energy 0.297069 Eh
Thermal correction to Enthalpy 0.298013 Eh
Thermal correction to Gibbs Free Energy 0.223238 Eh
Sum of electronic and zero-point Energies -1311.996110 Eh
Sum of electronic and thermal Energies -1311.974949 Eh
Sum of electronic and thermal Enthalpies -1311.974005 Eh
Sum of electronic and thermal Free Energies -1312.048780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2341 3.5237 -0.8649 4.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7487 -116.8257 -127.0388 -13.9886 -15.0981 -1.6095

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