GENERAL INFO

Title: 000228795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142088
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: -1275.21270532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 4.3416 -1.7573 4.7005

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3379 -129.3045 -130.0468 -1.0217 -3.9173 3.7888

JOB |

Energies

Energy Value Units
SCF Done: -1275.21269107 Eh
Zero-point correction 0.289376 Eh
Thermal correction to Energy 0.311243 Eh
Thermal correction to Enthalpy 0.312187 Eh
Thermal correction to Gibbs Free Energy 0.235399 Eh
Sum of electronic and zero-point Energies -1274.923315 Eh
Sum of electronic and thermal Energies -1274.901448 Eh
Sum of electronic and thermal Enthalpies -1274.900504 Eh
Sum of electronic and thermal Free Energies -1274.977292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0390 -3.8814 -2.6514 4.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7039 -132.0957 -126.5732 -0.2428 -5.3101 -1.0936

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