GENERAL INFO

Title: 000229998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O2S
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: -1171.85082297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2262 -7.8649 -2.5542 8.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2014 -103.3113 -111.2022 -7.6958 -2.5833 -12.5020

JOB |

Energies

Energy Value Units
SCF Done: -1171.85079595 Eh
Zero-point correction 0.225695 Eh
Thermal correction to Energy 0.242962 Eh
Thermal correction to Enthalpy 0.243906 Eh
Thermal correction to Gibbs Free Energy 0.179022 Eh
Sum of electronic and zero-point Energies -1171.625101 Eh
Sum of electronic and thermal Energies -1171.607834 Eh
Sum of electronic and thermal Enthalpies -1171.606890 Eh
Sum of electronic and thermal Free Energies -1171.671774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1829 8.0971 -1.7094 8.3596

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6442 -103.4781 -108.0199 -6.9437 0.6811 11.4345

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