GENERAL INFO

Title: 000019385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12898
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -1020.89930601 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9358 -2.1772 -1.8506 5.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8289 -91.5281 -87.9961 -6.8545 10.3953 -0.2524

JOB |

Energies

Energy Value Units
SCF Done: -1020.89930857 Eh
Zero-point correction 0.144148 Eh
Thermal correction to Energy 0.156297 Eh
Thermal correction to Enthalpy 0.157241 Eh
Thermal correction to Gibbs Free Energy 0.104459 Eh
Sum of electronic and zero-point Energies -1020.755160 Eh
Sum of electronic and thermal Energies -1020.743012 Eh
Sum of electronic and thermal Enthalpies -1020.742068 Eh
Sum of electronic and thermal Free Energies -1020.794850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1297 -1.9539 1.5484 5.7034

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4105 -92.0723 -86.2343 7.0783 9.8255 0.1657

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