GENERAL INFO

Title: 000220927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16N4O2S
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: -1156.90588780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9802 0.6870 -2.8509 8.5020

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8946 -106.8021 -112.4277 7.7005 -16.9867 3.2921

JOB |

Energies

Energy Value Units
SCF Done: -1156.90592633 Eh
Zero-point correction 0.257158 Eh
Thermal correction to Energy 0.276511 Eh
Thermal correction to Enthalpy 0.277455 Eh
Thermal correction to Gibbs Free Energy 0.206725 Eh
Sum of electronic and zero-point Energies -1156.648768 Eh
Sum of electronic and thermal Energies -1156.629415 Eh
Sum of electronic and thermal Enthalpies -1156.628471 Eh
Sum of electronic and thermal Free Energies -1156.699201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0032 0.7105 2.7788 8.5016

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9927 -106.7272 -112.2235 -8.3120 -16.3547 -2.9932

Report data Creative Commons License
This HTML file Creative Commons License