GENERAL INFO

Title: 000237632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3OS
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: -831.669919565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3335 -3.0616 -1.1563 3.5339

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9475 -65.7194 -69.0396 -21.2936 -7.7104 0.5073

JOB |

Energies

Energy Value Units
SCF Done: -831.669882737 Eh
Zero-point correction 0.124483 Eh
Thermal correction to Energy 0.134562 Eh
Thermal correction to Enthalpy 0.135507 Eh
Thermal correction to Gibbs Free Energy 0.088886 Eh
Sum of electronic and zero-point Energies -831.545399 Eh
Sum of electronic and thermal Energies -831.535320 Eh
Sum of electronic and thermal Enthalpies -831.534376 Eh
Sum of electronic and thermal Free Energies -831.580997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9075 -2.9750 0.0025 3.5340

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2819 -75.6061 -68.9598 18.5952 -0.0041 -0.0077

Report data Creative Commons License
This HTML file Creative Commons License