GENERAL INFO

Title: 000186265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110558
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 3 O 1 S 2
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: -1310.45702369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1567 -1.4596 -1.0042 6.4065

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5317 -94.0324 -93.4401 10.7828 -3.2360 -0.2564

JOB |

Energies

Energy Value Units
SCF Done: -1310.45696478 Eh
Zero-point correction 0.223139 Eh
Thermal correction to Energy 0.239038 Eh
Thermal correction to Enthalpy 0.239982 Eh
Thermal correction to Gibbs Free Energy 0.177679 Eh
Sum of electronic and zero-point Energies -1310.233826 Eh
Sum of electronic and thermal Energies -1310.217927 Eh
Sum of electronic and thermal Enthalpies -1310.216983 Eh
Sum of electronic and thermal Free Energies -1310.279286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2956 1.0291 0.5921 6.4066

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8557 -95.4890 -92.2938 -12.8789 -0.6339 0.3858

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