GENERAL INFO

Title: 000256161
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12N4O2S
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: -1192.68184955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0039 -1.7322 0.4536 2.0528

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9241 -117.8309 -110.5849 -25.7797 1.2538 1.5822

JOB |

Energies

Energy Value Units
SCF Done: -1192.68186332 Eh
Zero-point correction 0.222715 Eh
Thermal correction to Energy 0.239309 Eh
Thermal correction to Enthalpy 0.240253 Eh
Thermal correction to Gibbs Free Energy 0.174547 Eh
Sum of electronic and zero-point Energies -1192.459149 Eh
Sum of electronic and thermal Energies -1192.442555 Eh
Sum of electronic and thermal Enthalpies -1192.441610 Eh
Sum of electronic and thermal Free Energies -1192.507316 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0431 -1.1151 -1.3723 2.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6659 -113.3879 -113.7582 19.7665 16.3927 -3.1698

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