GENERAL INFO

Title: 000147433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 2 S 1
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: -1060.17782433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2114 2.8915 -0.0022 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9061 -88.1185 -98.7282 -2.8035 0.0024 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -1060.17782672 Eh
Zero-point correction 0.172328 Eh
Thermal correction to Energy 0.185428 Eh
Thermal correction to Enthalpy 0.186372 Eh
Thermal correction to Gibbs Free Energy 0.131433 Eh
Sum of electronic and zero-point Energies -1060.005498 Eh
Sum of electronic and thermal Energies -1059.992399 Eh
Sum of electronic and thermal Enthalpies -1059.991455 Eh
Sum of electronic and thermal Free Energies -1060.046394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1269 2.9255 0.0042 3.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0740 -89.2522 -98.7284 2.7497 0.0064 0.0141

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