GENERAL INFO

Title: 000272498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13N5O2S
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: -1247.98600152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2250 0.0530 5.6831 5.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0440 -104.3414 -130.4347 0.9732 -0.6996 0.9410

JOB |

Energies

Energy Value Units
SCF Done: -1247.98595113 Eh
Zero-point correction 0.239532 Eh
Thermal correction to Energy 0.257085 Eh
Thermal correction to Enthalpy 0.258029 Eh
Thermal correction to Gibbs Free Energy 0.193736 Eh
Sum of electronic and zero-point Energies -1247.746419 Eh
Sum of electronic and thermal Energies -1247.728866 Eh
Sum of electronic and thermal Enthalpies -1247.727922 Eh
Sum of electronic and thermal Free Energies -1247.792216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3117 -5.5394 -1.1842 5.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1201 -127.6081 -105.9578 -0.1439 0.8560 -6.1419

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