GENERAL INFO

Title: 000252276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O2S
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: -948.491193429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7752 -1.2008 1.0847 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1091 -75.3461 -80.2310 5.1788 -9.3796 3.0854

JOB |

Energies

Energy Value Units
SCF Done: -948.491215239 Eh
Zero-point correction 0.202433 Eh
Thermal correction to Energy 0.216354 Eh
Thermal correction to Enthalpy 0.217298 Eh
Thermal correction to Gibbs Free Energy 0.162039 Eh
Sum of electronic and zero-point Energies -948.288782 Eh
Sum of electronic and thermal Energies -948.274861 Eh
Sum of electronic and thermal Enthalpies -948.273917 Eh
Sum of electronic and thermal Free Energies -948.329176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0248 -1.2956 2.4583 4.1074

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9551 -74.5754 -76.3049 -4.2266 -7.3492 -3.1639

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