GENERAL INFO

Title: 000286750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O4S
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: -1302.49206710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6997 1.3668 0.0070 4.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9225 -114.8404 -116.4634 -55.8575 -0.6933 -0.1779

JOB |

Energies

Energy Value Units
SCF Done: -1302.49206297 Eh
Zero-point correction 0.176647 Eh
Thermal correction to Energy 0.193911 Eh
Thermal correction to Enthalpy 0.194855 Eh
Thermal correction to Gibbs Free Energy 0.125682 Eh
Sum of electronic and zero-point Energies -1302.315415 Eh
Sum of electronic and thermal Energies -1302.298152 Eh
Sum of electronic and thermal Enthalpies -1302.297208 Eh
Sum of electronic and thermal Free Energies -1302.366381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7331 -1.2465 -0.0047 4.8945

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5523 -118.0880 -116.4586 55.1380 0.0111 -0.0004

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