GENERAL INFO

Title: 000215239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127977
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: -1289.78698298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8872 3.3430 2.7361 4.4100

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4919 -116.7060 -130.3822 -18.3991 3.8899 1.5807

JOB |

Energies

Energy Value Units
SCF Done: -1289.78696056 Eh
Zero-point correction 0.241291 Eh
Thermal correction to Energy 0.260964 Eh
Thermal correction to Enthalpy 0.261908 Eh
Thermal correction to Gibbs Free Energy 0.189348 Eh
Sum of electronic and zero-point Energies -1289.545670 Eh
Sum of electronic and thermal Energies -1289.525996 Eh
Sum of electronic and thermal Enthalpies -1289.525052 Eh
Sum of electronic and thermal Free Energies -1289.597612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3036 -3.2060 1.9646 4.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0038 -128.4459 -129.4171 -13.4899 -7.9465 -1.2408

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