GENERAL INFO

Title: 000280610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3O4S2
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: -1646.25549887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0979 -3.1861 2.2347 12.7084

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3145 -132.9649 -127.2863 16.8131 -13.1517 7.5554

JOB |

Energies

Energy Value Units
SCF Done: -1646.25555709 Eh
Zero-point correction 0.183201 Eh
Thermal correction to Energy 0.202437 Eh
Thermal correction to Enthalpy 0.203381 Eh
Thermal correction to Gibbs Free Energy 0.132165 Eh
Sum of electronic and zero-point Energies -1646.072356 Eh
Sum of electronic and thermal Energies -1646.053120 Eh
Sum of electronic and thermal Enthalpies -1646.052176 Eh
Sum of electronic and thermal Free Energies -1646.123392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.9362 -4.3649 -0.0221 12.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8549 -136.4418 -122.0521 21.9341 0.0002 -0.0400

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