GENERAL INFO

Title: 000296253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O4S
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: -1275.10007263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8082 2.7756 2.0727 4.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7142 -119.4005 -121.5992 -3.4101 -5.0752 -1.6105

JOB |

Energies

Energy Value Units
SCF Done: -1275.10007029 Eh
Zero-point correction 0.289524 Eh
Thermal correction to Energy 0.310545 Eh
Thermal correction to Enthalpy 0.311489 Eh
Thermal correction to Gibbs Free Energy 0.236274 Eh
Sum of electronic and zero-point Energies -1274.810547 Eh
Sum of electronic and thermal Energies -1274.789525 Eh
Sum of electronic and thermal Enthalpies -1274.788581 Eh
Sum of electronic and thermal Free Energies -1274.863796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 2.0821 -2.4273 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9366 -119.6527 -122.4546 4.6494 -6.2450 1.7843

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