GENERAL INFO

Title: 000003533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 N 3 O 2 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: -1026.93091048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9735 -0.9336 -0.0313 2.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8063 -96.3591 -85.0393 7.4910 -10.0773 -4.2370

JOB |

Energies

Energy Value Units
SCF Done: -1026.93096092 Eh
Zero-point correction 0.255691 Eh
Thermal correction to Energy 0.273128 Eh
Thermal correction to Enthalpy 0.274073 Eh
Thermal correction to Gibbs Free Energy 0.209389 Eh
Sum of electronic and zero-point Energies -1026.675270 Eh
Sum of electronic and thermal Energies -1026.657833 Eh
Sum of electronic and thermal Enthalpies -1026.656888 Eh
Sum of electronic and thermal Free Energies -1026.721572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7996 1.0198 0.6989 2.1834

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8727 -85.9844 -92.5556 -12.6157 3.3194 -6.0471

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