GENERAL INFO

Title: 000200824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 N 4 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: -1082.04135831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0318 -1.4296 -1.5791 8.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9790 -87.8475 -105.7885 5.7814 -20.9646 -1.0717

JOB |

Energies

Energy Value Units
SCF Done: -1082.04126336 Eh
Zero-point correction 0.272089 Eh
Thermal correction to Energy 0.289649 Eh
Thermal correction to Enthalpy 0.290593 Eh
Thermal correction to Gibbs Free Energy 0.224665 Eh
Sum of electronic and zero-point Energies -1081.769174 Eh
Sum of electronic and thermal Energies -1081.751614 Eh
Sum of electronic and thermal Enthalpies -1081.750670 Eh
Sum of electronic and thermal Free Energies -1081.816598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0325 -1.1071 1.8159 8.3092

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8834 -103.4628 -89.6555 -20.3017 -0.1533 5.2263

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