GENERAL INFO

Title: 000253369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N5OS
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: -940.971320201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4797 1.3979 -0.1849 3.7545

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3506 -59.4673 -78.4223 -3.3929 2.2294 0.6265

JOB |

Energies

Energy Value Units
SCF Done: -940.971282077 Eh
Zero-point correction 0.133081 Eh
Thermal correction to Energy 0.144416 Eh
Thermal correction to Enthalpy 0.145360 Eh
Thermal correction to Gibbs Free Energy 0.095481 Eh
Sum of electronic and zero-point Energies -940.838201 Eh
Sum of electronic and thermal Energies -940.826866 Eh
Sum of electronic and thermal Enthalpies -940.825922 Eh
Sum of electronic and thermal Free Energies -940.875801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2967 -1.7940 0.0913 3.7543

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8146 -61.1144 -78.2195 -7.7022 -0.2366 -0.0455

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