GENERAL INFO

Title: 000033688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21700
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 3 O 3 S 1
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: -1099.55221154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1635 -2.2722 1.0640 8.5403

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8988 -107.1819 -95.1058 14.1191 -5.0972 -0.8344

JOB |

Energies

Energy Value Units
SCF Done: -1099.55214000 Eh
Zero-point correction 0.209661 Eh
Thermal correction to Energy 0.227524 Eh
Thermal correction to Enthalpy 0.228469 Eh
Thermal correction to Gibbs Free Energy 0.161065 Eh
Sum of electronic and zero-point Energies -1099.342479 Eh
Sum of electronic and thermal Energies -1099.324616 Eh
Sum of electronic and thermal Enthalpies -1099.323671 Eh
Sum of electronic and thermal Free Energies -1099.391075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5043 0.7750 -0.0862 8.5400

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4022 -95.8939 -98.9668 17.6081 -5.1526 4.6316

Report data Creative Commons License
This HTML file Creative Commons License