GENERAL INFO

Title: 000297721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15N3O2S
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: -1101.82914722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4765 1.3075 -7.2611 8.1559

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6390 -99.1565 -117.9489 3.3935 5.1345 13.1114

JOB |

Energies

Energy Value Units
SCF Done: -1101.82908565 Eh
Zero-point correction 0.237139 Eh
Thermal correction to Energy 0.257435 Eh
Thermal correction to Enthalpy 0.258379 Eh
Thermal correction to Gibbs Free Energy 0.182570 Eh
Sum of electronic and zero-point Energies -1101.591946 Eh
Sum of electronic and thermal Energies -1101.571651 Eh
Sum of electronic and thermal Enthalpies -1101.570706 Eh
Sum of electronic and thermal Free Energies -1101.646515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5053 -5.4147 4.9924 8.1566

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4691 -108.0215 -97.9577 2.2250 -4.9713 7.4332

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