GENERAL INFO

Title: 000297251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15N5O3S
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: -1324.43183752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3268 0.6906 3.1157 3.4561

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4819 -114.6901 -132.1765 22.6197 -7.0349 0.1115

JOB |

Energies

Energy Value Units
SCF Done: -1324.43179614 Eh
Zero-point correction 0.268163 Eh
Thermal correction to Energy 0.286992 Eh
Thermal correction to Enthalpy 0.287937 Eh
Thermal correction to Gibbs Free Energy 0.220081 Eh
Sum of electronic and zero-point Energies -1324.163633 Eh
Sum of electronic and thermal Energies -1324.144804 Eh
Sum of electronic and thermal Enthalpies -1324.143860 Eh
Sum of electronic and thermal Free Energies -1324.211715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4308 1.9465 -2.4709 3.4556

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8438 -119.4504 -128.5873 -17.1390 -16.8665 6.6137

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