GENERAL INFO

Title: 000276782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13N5O2S
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: -1210.06607884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4148 1.3758 -1.7128 6.7806

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2394 -94.4616 -115.4391 6.7974 9.5137 6.1132

JOB |

Energies

Energy Value Units
SCF Done: -1210.06607048 Eh
Zero-point correction 0.233307 Eh
Thermal correction to Energy 0.251895 Eh
Thermal correction to Enthalpy 0.252839 Eh
Thermal correction to Gibbs Free Energy 0.184094 Eh
Sum of electronic and zero-point Energies -1209.832764 Eh
Sum of electronic and thermal Energies -1209.814176 Eh
Sum of electronic and thermal Enthalpies -1209.813232 Eh
Sum of electronic and thermal Free Energies -1209.881976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4048 1.8450 1.2447 6.7804

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2989 -94.4283 -112.7258 -7.3339 9.7596 -8.4891

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