GENERAL INFO

Title: 000265905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13N3O2S
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: -1176.82241068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7616 -3.0062 -2.3058 4.6883

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5339 -111.7286 -118.0952 5.6668 0.8095 -4.4991

JOB |

Energies

Energy Value Units
SCF Done: -1176.82236064 Eh
Zero-point correction 0.240061 Eh
Thermal correction to Energy 0.255541 Eh
Thermal correction to Enthalpy 0.256485 Eh
Thermal correction to Gibbs Free Energy 0.196080 Eh
Sum of electronic and zero-point Energies -1176.582300 Eh
Sum of electronic and thermal Energies -1176.566819 Eh
Sum of electronic and thermal Enthalpies -1176.565875 Eh
Sum of electronic and thermal Free Energies -1176.626281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7895 -3.1744 -2.0291 4.6878

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5049 -113.0672 -116.9395 5.8085 -0.1562 -4.1518

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