GENERAL INFO

Title: 000191939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114804
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -1043.20460756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3082 0.9314 0.2665 7.3722

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3031 -83.4139 -87.4026 -3.5351 -0.5661 2.4719

JOB |

Energies

Energy Value Units
SCF Done: -1043.20459744 Eh
Zero-point correction 0.187718 Eh
Thermal correction to Energy 0.203282 Eh
Thermal correction to Enthalpy 0.204226 Eh
Thermal correction to Gibbs Free Energy 0.141175 Eh
Sum of electronic and zero-point Energies -1043.016880 Eh
Sum of electronic and thermal Energies -1043.001316 Eh
Sum of electronic and thermal Enthalpies -1043.000371 Eh
Sum of electronic and thermal Free Energies -1043.063422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2331 -1.4035 0.2388 7.3719

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7183 -82.8749 -88.5252 -4.3780 0.3586 -0.3728

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