GENERAL INFO

Title: 000133845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 3 O 3 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: -1063.85942636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2038 1.9365 -0.6576 6.5322

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1722 -92.0397 -100.0822 -11.0224 15.1028 2.8859

JOB |

Energies

Energy Value Units
SCF Done: -1063.85942811 Eh
Zero-point correction 0.251364 Eh
Thermal correction to Energy 0.269911 Eh
Thermal correction to Enthalpy 0.270856 Eh
Thermal correction to Gibbs Free Energy 0.200738 Eh
Sum of electronic and zero-point Energies -1063.608064 Eh
Sum of electronic and thermal Energies -1063.589517 Eh
Sum of electronic and thermal Enthalpies -1063.588573 Eh
Sum of electronic and thermal Free Energies -1063.658690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1993 -1.9045 -0.7798 6.5320

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0317 -91.7518 -100.1068 -8.6984 -15.9444 -1.9078

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