GENERAL INFO

Title: 000200826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 O 1 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: -1006.96610140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2258 0.3594 -3.9759 8.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1069 -87.0300 -96.8180 9.6567 16.4471 -3.3130

JOB |

Energies

Energy Value Units
SCF Done: -1006.96595342 Eh
Zero-point correction 0.268557 Eh
Thermal correction to Energy 0.285191 Eh
Thermal correction to Enthalpy 0.286135 Eh
Thermal correction to Gibbs Free Energy 0.221811 Eh
Sum of electronic and zero-point Energies -1006.697396 Eh
Sum of electronic and thermal Energies -1006.680762 Eh
Sum of electronic and thermal Enthalpies -1006.679818 Eh
Sum of electronic and thermal Free Energies -1006.744142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2746 1.8189 -3.4527 8.2553

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6923 -92.6916 -90.9631 15.9613 -8.1863 5.4108

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