GENERAL INFO

Title: 000229174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141789
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: -1290.01221530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2036 -6.1165 3.8520 7.2312

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6836 -128.7205 -126.7986 21.1013 -1.6017 3.2938

JOB |

Energies

Energy Value Units
SCF Done: -1290.01223064 Eh
Zero-point correction 0.254826 Eh
Thermal correction to Energy 0.275594 Eh
Thermal correction to Enthalpy 0.276538 Eh
Thermal correction to Gibbs Free Energy 0.203987 Eh
Sum of electronic and zero-point Energies -1289.757404 Eh
Sum of electronic and thermal Energies -1289.736636 Eh
Sum of electronic and thermal Enthalpies -1289.735692 Eh
Sum of electronic and thermal Free Energies -1289.808244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0819 -5.7965 -4.3223 7.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5878 -127.9840 -127.5229 -19.8901 -1.6565 -3.7778

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