GENERAL INFO

Title: 000032258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19695
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 N 5 O 3 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: -1207.72916982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0389 1.5394 -0.0372 7.2053

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1053 -101.1444 -107.9535 -12.8454 -3.1189 -4.1401

JOB |

Energies

Energy Value Units
SCF Done: -1207.72923812 Eh
Zero-point correction 0.204218 Eh
Thermal correction to Energy 0.220844 Eh
Thermal correction to Enthalpy 0.221788 Eh
Thermal correction to Gibbs Free Energy 0.157684 Eh
Sum of electronic and zero-point Energies -1207.525020 Eh
Sum of electronic and thermal Energies -1207.508394 Eh
Sum of electronic and thermal Enthalpies -1207.507450 Eh
Sum of electronic and thermal Free Energies -1207.571555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7486 1.9943 1.5493 7.2057

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0814 -106.2358 -100.2013 7.2964 3.1390 4.1503

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