GENERAL INFO

Title: 000160728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -891.925646108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6272 -1.0171 1.5615 5.9278

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6306 -69.3157 -69.4338 -1.1780 13.9187 -4.5519

JOB |

Energies

Energy Value Units
SCF Done: -891.925684468 Eh
Zero-point correction 0.160133 Eh
Thermal correction to Energy 0.173267 Eh
Thermal correction to Enthalpy 0.174211 Eh
Thermal correction to Gibbs Free Energy 0.117905 Eh
Sum of electronic and zero-point Energies -891.765552 Eh
Sum of electronic and thermal Energies -891.752417 Eh
Sum of electronic and thermal Enthalpies -891.751473 Eh
Sum of electronic and thermal Free Energies -891.807779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6185 1.8452 0.4113 5.9280

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0252 -64.2303 -74.6954 -10.3432 -8.9132 -2.4681

Report data Creative Commons License
This HTML file Creative Commons License