GENERAL INFO

Title: 000285197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178207
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18N2O3S
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: -1200.07298549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6107 -1.8411 2.6348 5.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7144 -113.8736 -129.1754 2.7534 15.3482 -4.3753

JOB |

Energies

Energy Value Units
SCF Done: -1200.07297196 Eh
Zero-point correction 0.287275 Eh
Thermal correction to Energy 0.307489 Eh
Thermal correction to Enthalpy 0.308434 Eh
Thermal correction to Gibbs Free Energy 0.236494 Eh
Sum of electronic and zero-point Energies -1199.785697 Eh
Sum of electronic and thermal Energies -1199.765483 Eh
Sum of electronic and thermal Enthalpies -1199.764538 Eh
Sum of electronic and thermal Free Energies -1199.836478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7741 -1.2145 -2.7069 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7868 -129.1975 -116.6976 -13.7955 -1.0201 -5.3067

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