GENERAL INFO

Title: 000190742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -1158.57412630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5054 0.6899 -0.0676 0.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9175 -107.8112 -108.7307 8.4338 0.3050 0.1935

JOB |

Energies

Energy Value Units
SCF Done: -1158.57410294 Eh
Zero-point correction 0.217375 Eh
Thermal correction to Energy 0.234193 Eh
Thermal correction to Enthalpy 0.235137 Eh
Thermal correction to Gibbs Free Energy 0.171455 Eh
Sum of electronic and zero-point Energies -1158.356728 Eh
Sum of electronic and thermal Energies -1158.339910 Eh
Sum of electronic and thermal Enthalpies -1158.338966 Eh
Sum of electronic and thermal Free Energies -1158.402648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5113 -0.6887 0.0147 0.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7898 -108.0845 -108.7278 8.0367 0.0009 0.0139

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