GENERAL INFO

Title: 000257211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3S
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: -1289.97440092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7197 3.0208 -0.0023 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9578 -100.7288 -127.7913 -14.0614 -0.0003 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1289.97439984 Eh
Zero-point correction 0.244043 Eh
Thermal correction to Energy 0.262717 Eh
Thermal correction to Enthalpy 0.263661 Eh
Thermal correction to Gibbs Free Energy 0.193816 Eh
Sum of electronic and zero-point Energies -1289.730357 Eh
Sum of electronic and thermal Energies -1289.711683 Eh
Sum of electronic and thermal Enthalpies -1289.710739 Eh
Sum of electronic and thermal Free Energies -1289.780584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7078 -3.0354 0.0023 4.7918

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4340 -101.3602 -127.7913 14.2085 0.0000 -0.0059

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