GENERAL INFO

Title: 000267913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O2S
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: -1059.01212247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3208 -2.3893 -0.0005 4.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5882 -104.3418 -86.3699 7.9805 0.0027 -0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1059.01212208 Eh
Zero-point correction 0.152281 Eh
Thermal correction to Energy 0.165103 Eh
Thermal correction to Enthalpy 0.166047 Eh
Thermal correction to Gibbs Free Energy 0.110064 Eh
Sum of electronic and zero-point Energies -1058.859841 Eh
Sum of electronic and thermal Energies -1058.847019 Eh
Sum of electronic and thermal Enthalpies -1058.846075 Eh
Sum of electronic and thermal Free Energies -1058.902059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3102 -2.4039 0.0005 4.0910

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3678 -103.7175 -86.3699 -8.5189 0.0029 0.0053

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