GENERAL INFO

Title: 000254020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14N4O3S
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: -1193.08165027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5646 2.2005 1.5375 3.7126

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7881 -112.5323 -114.4245 3.4839 -9.4011 -0.4321

JOB |

Energies

Energy Value Units
SCF Done: -1193.08156939 Eh
Zero-point correction 0.238301 Eh
Thermal correction to Energy 0.256681 Eh
Thermal correction to Enthalpy 0.257625 Eh
Thermal correction to Gibbs Free Energy 0.189129 Eh
Sum of electronic and zero-point Energies -1192.843268 Eh
Sum of electronic and thermal Energies -1192.824889 Eh
Sum of electronic and thermal Enthalpies -1192.823944 Eh
Sum of electronic and thermal Free Energies -1192.892440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7643 1.5369 -1.9446 3.7128

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2688 -111.4942 -114.6089 -8.0901 -6.9529 -0.0052

Report data Creative Commons License
This HTML file Creative Commons License