GENERAL INFO

Title: 000175771
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 N 7 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: -1316.91199365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0332 -3.7423 -3.1641 6.3469

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1178 -116.6555 -130.5944 -8.6315 -23.0625 6.3904

JOB |

Energies

Energy Value Units
SCF Done: -1316.91194101 Eh
Zero-point correction 0.198864 Eh
Thermal correction to Energy 0.216416 Eh
Thermal correction to Enthalpy 0.217360 Eh
Thermal correction to Gibbs Free Energy 0.151773 Eh
Sum of electronic and zero-point Energies -1316.713077 Eh
Sum of electronic and thermal Energies -1316.695525 Eh
Sum of electronic and thermal Enthalpies -1316.694581 Eh
Sum of electronic and thermal Free Energies -1316.760168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6869 -5.1533 -0.3605 6.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0364 -115.2540 -125.9608 -21.4982 -10.3491 1.5179

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