GENERAL INFO

Title: 000269585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N5O2S
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: -1284.75567029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7037 -3.1125 -0.5294 3.2346

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1323 -118.4243 -121.3696 -1.8336 20.6674 -7.4743

JOB |

Energies

Energy Value Units
SCF Done: -1284.75565970 Eh
Zero-point correction 0.221886 Eh
Thermal correction to Energy 0.239736 Eh
Thermal correction to Enthalpy 0.240680 Eh
Thermal correction to Gibbs Free Energy 0.172721 Eh
Sum of electronic and zero-point Energies -1284.533773 Eh
Sum of electronic and thermal Energies -1284.515924 Eh
Sum of electronic and thermal Enthalpies -1284.514980 Eh
Sum of electronic and thermal Free Energies -1284.582938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7510 3.0911 0.5838 3.2342

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7104 -117.9498 -123.2246 4.5397 -22.1449 -6.8724

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