GENERAL INFO

Title: 000285185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4S
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: -1235.93867887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1206 7.3568 0.4488 7.6695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0597 -121.7251 -113.0040 3.7874 -7.5198 1.5726

JOB |

Energies

Energy Value Units
SCF Done: -1235.93861296 Eh
Zero-point correction 0.261887 Eh
Thermal correction to Energy 0.281425 Eh
Thermal correction to Enthalpy 0.282369 Eh
Thermal correction to Gibbs Free Energy 0.211100 Eh
Sum of electronic and zero-point Energies -1235.676726 Eh
Sum of electronic and thermal Energies -1235.657188 Eh
Sum of electronic and thermal Enthalpies -1235.656244 Eh
Sum of electronic and thermal Free Energies -1235.727513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5148 -6.7136 2.7250 7.6696

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9647 -121.1115 -114.3844 7.5657 2.7122 1.9106

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