GENERAL INFO

Title: 000250751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N3O4S
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: -1290.23277329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5936 5.2710 -1.2098 5.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7655 -112.5990 -118.3774 -2.4693 9.8569 -0.1345

JOB |

Energies

Energy Value Units
SCF Done: -1290.23272041 Eh
Zero-point correction 0.258654 Eh
Thermal correction to Energy 0.278874 Eh
Thermal correction to Enthalpy 0.279818 Eh
Thermal correction to Gibbs Free Energy 0.207185 Eh
Sum of electronic and zero-point Energies -1289.974066 Eh
Sum of electronic and thermal Energies -1289.953846 Eh
Sum of electronic and thermal Enthalpies -1289.952902 Eh
Sum of electronic and thermal Free Energies -1290.025535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9740 4.8805 -1.3758 5.4414

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4030 -113.9255 -118.2264 -2.7148 9.7541 2.1381

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