GENERAL INFO

Title: 000107968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -987.674202899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6705 -2.2375 2.9916 4.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9644 -81.2785 -90.2732 -5.1368 -0.7097 0.1943

JOB |

Energies

Energy Value Units
SCF Done: -987.674169685 Eh
Zero-point correction 0.226653 Eh
Thermal correction to Energy 0.243317 Eh
Thermal correction to Enthalpy 0.244261 Eh
Thermal correction to Gibbs Free Energy 0.179247 Eh
Sum of electronic and zero-point Energies -987.447516 Eh
Sum of electronic and thermal Energies -987.430853 Eh
Sum of electronic and thermal Enthalpies -987.429909 Eh
Sum of electronic and thermal Free Energies -987.494923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4080 2.9830 2.5283 4.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2500 -80.3598 -90.0087 -5.5956 1.8036 -1.7710

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