GENERAL INFO

Title: 000253993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N7O2S
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: -1319.35759513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1585 2.1654 0.0408 2.1716

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8281 -118.4374 -123.6171 -9.6892 -1.6874 3.2906

JOB |

Energies

Energy Value Units
SCF Done: -1319.35757784 Eh
Zero-point correction 0.243369 Eh
Thermal correction to Energy 0.262811 Eh
Thermal correction to Enthalpy 0.263755 Eh
Thermal correction to Gibbs Free Energy 0.193209 Eh
Sum of electronic and zero-point Energies -1319.114209 Eh
Sum of electronic and thermal Energies -1319.094767 Eh
Sum of electronic and thermal Enthalpies -1319.093822 Eh
Sum of electronic and thermal Free Energies -1319.164369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2754 2.1351 -0.2869 2.1719

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9479 -118.3313 -122.9667 9.3454 -2.7810 -3.4780

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