GENERAL INFO

Title: 000009446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6063
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -1196.71212819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1570 3.8945 1.8568 4.8236

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0008 -116.7409 -112.2666 -16.6337 8.8395 -2.5955

JOB |

Energies

Energy Value Units
SCF Done: -1196.71205794 Eh
Zero-point correction 0.234621 Eh
Thermal correction to Energy 0.253159 Eh
Thermal correction to Enthalpy 0.254103 Eh
Thermal correction to Gibbs Free Energy 0.188733 Eh
Sum of electronic and zero-point Energies -1196.477437 Eh
Sum of electronic and thermal Energies -1196.458899 Eh
Sum of electronic and thermal Enthalpies -1196.457954 Eh
Sum of electronic and thermal Free Energies -1196.523324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5404 -2.4962 3.2517 4.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6544 -117.9652 -116.3661 -12.6538 -2.7101 3.8539

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