GENERAL INFO

Title: 000213280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13N3OS
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: -949.368147424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0164 -6.0131 0.0122 6.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2460 -90.0790 -85.0893 -8.2394 0.0144 0.0212

JOB |

Energies

Energy Value Units
SCF Done: -949.368144567 Eh
Zero-point correction 0.204719 Eh
Thermal correction to Energy 0.218019 Eh
Thermal correction to Enthalpy 0.218963 Eh
Thermal correction to Gibbs Free Energy 0.163263 Eh
Sum of electronic and zero-point Energies -949.163426 Eh
Sum of electronic and thermal Energies -949.150125 Eh
Sum of electronic and thermal Enthalpies -949.149181 Eh
Sum of electronic and thermal Free Energies -949.204882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0438 6.0130 -0.0136 6.0132

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4215 -92.2671 -85.0893 9.0315 -0.0239 0.0070

Report data Creative Commons License
This HTML file Creative Commons License