GENERAL INFO

Title: 000151668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 6 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: -1192.49639174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5375 -2.5022 1.1492 5.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9536 -114.6186 -117.1311 -5.0835 -4.0741 -1.8645

JOB |

Energies

Energy Value Units
SCF Done: -1192.49637605 Eh
Zero-point correction 0.285549 Eh
Thermal correction to Energy 0.306490 Eh
Thermal correction to Enthalpy 0.307434 Eh
Thermal correction to Gibbs Free Energy 0.234313 Eh
Sum of electronic and zero-point Energies -1192.210827 Eh
Sum of electronic and thermal Energies -1192.189886 Eh
Sum of electronic and thermal Enthalpies -1192.188942 Eh
Sum of electronic and thermal Free Energies -1192.262063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1665 0.6311 -1.0377 5.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5331 -117.5444 -115.6311 2.4455 1.8366 -3.3454

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