GENERAL INFO

Title: 000133361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 4 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: -964.733827346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0549 -1.0120 -0.6034 4.2226

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4749 -80.8808 -72.5990 -5.2891 5.1229 -3.1000

JOB |

Energies

Energy Value Units
SCF Done: -964.733832382 Eh
Zero-point correction 0.131138 Eh
Thermal correction to Energy 0.144651 Eh
Thermal correction to Enthalpy 0.145596 Eh
Thermal correction to Gibbs Free Energy 0.090427 Eh
Sum of electronic and zero-point Energies -964.602694 Eh
Sum of electronic and thermal Energies -964.589181 Eh
Sum of electronic and thermal Enthalpies -964.588237 Eh
Sum of electronic and thermal Free Energies -964.643405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9923 0.9402 -1.0025 4.2222

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1126 -79.9896 -74.5121 -5.9830 -4.2282 4.0324

Report data Creative Commons License
This HTML file Creative Commons License