GENERAL INFO

Title: 000285326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O2S
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: -1020.90430088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2474 -4.4035 -0.0024 4.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3917 -89.5657 -89.7543 -19.7063 -0.0064 -0.0119

JOB |

Energies

Energy Value Units
SCF Done: -1020.90435467 Eh
Zero-point correction 0.145261 Eh
Thermal correction to Energy 0.157427 Eh
Thermal correction to Enthalpy 0.158371 Eh
Thermal correction to Gibbs Free Energy 0.106834 Eh
Sum of electronic and zero-point Energies -1020.759093 Eh
Sum of electronic and thermal Energies -1020.746928 Eh
Sum of electronic and thermal Enthalpies -1020.745983 Eh
Sum of electronic and thermal Free Energies -1020.797520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1673 4.4070 0.0002 4.4102

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8062 -91.5931 -89.7544 -18.3730 0.0029 -0.0033

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