GENERAL INFO

Title: 000118557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1310.85142743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0798 -4.8810 3.9815 6.3909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4300 -111.6131 -126.9204 -13.6538 2.7687 -4.8262

JOB |

Energies

Energy Value Units
SCF Done: -1310.85139427 Eh
Zero-point correction 0.251799 Eh
Thermal correction to Energy 0.272033 Eh
Thermal correction to Enthalpy 0.272978 Eh
Thermal correction to Gibbs Free Energy 0.202581 Eh
Sum of electronic and zero-point Energies -1310.599595 Eh
Sum of electronic and thermal Energies -1310.579361 Eh
Sum of electronic and thermal Enthalpies -1310.578417 Eh
Sum of electronic and thermal Free Energies -1310.648813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1784 6.0493 1.6908 6.3907

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8029 -107.6057 -127.7575 -11.9449 3.7806 -2.5903

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