GENERAL INFO

Title: 000077241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 2 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: -890.749073108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9673 2.8794 -0.0008 3.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3653 -75.7096 -73.2977 -0.6509 -0.0046 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -890.749045314 Eh
Zero-point correction 0.139046 Eh
Thermal correction to Energy 0.149621 Eh
Thermal correction to Enthalpy 0.150565 Eh
Thermal correction to Gibbs Free Energy 0.100920 Eh
Sum of electronic and zero-point Energies -890.610000 Eh
Sum of electronic and thermal Energies -890.599425 Eh
Sum of electronic and thermal Enthalpies -890.598480 Eh
Sum of electronic and thermal Free Energies -890.648125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8060 -2.9288 0.0008 3.0377

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3595 -76.5914 -73.2977 2.2514 0.0041 0.0055

Report data Creative Commons License
This HTML file Creative Commons License