GENERAL INFO

Title: 000087925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 4 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: -1191.70838959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 1.5129 -7.5927 7.7462

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1072 -108.5369 -111.9664 -20.1349 -8.4489 0.2440

JOB |

Energies

Energy Value Units
SCF Done: -1191.70838910 Eh
Zero-point correction 0.213869 Eh
Thermal correction to Energy 0.230985 Eh
Thermal correction to Enthalpy 0.231929 Eh
Thermal correction to Gibbs Free Energy 0.167552 Eh
Sum of electronic and zero-point Energies -1191.494520 Eh
Sum of electronic and thermal Energies -1191.477404 Eh
Sum of electronic and thermal Enthalpies -1191.476460 Eh
Sum of electronic and thermal Free Energies -1191.540837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0375 -7.5031 1.9244 7.7460

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4274 -109.7149 -108.6547 1.3797 21.7609 0.3446

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