GENERAL INFO

Title: 000267770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5S
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: -903.886597319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5776 -1.9878 -0.0020 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6726 -83.0876 -76.3130 0.8192 0.0011 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -903.886565334 Eh
Zero-point correction 0.136325 Eh
Thermal correction to Energy 0.147279 Eh
Thermal correction to Enthalpy 0.148223 Eh
Thermal correction to Gibbs Free Energy 0.099187 Eh
Sum of electronic and zero-point Energies -903.750241 Eh
Sum of electronic and thermal Energies -903.739286 Eh
Sum of electronic and thermal Enthalpies -903.738342 Eh
Sum of electronic and thermal Free Energies -903.787378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7412 1.8464 0.0020 2.5379

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7374 -82.7463 -76.3125 0.5201 -0.0021 0.0057

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