GENERAL INFO

Title: 000190716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -1024.30946068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2036 -7.0665 0.0053 7.1682

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9536 -92.7051 -99.5013 11.4102 -0.0011 0.0113

JOB |

Energies

Energy Value Units
SCF Done: -1024.30942906 Eh
Zero-point correction 0.197458 Eh
Thermal correction to Energy 0.210221 Eh
Thermal correction to Enthalpy 0.211165 Eh
Thermal correction to Gibbs Free Energy 0.157417 Eh
Sum of electronic and zero-point Energies -1024.111971 Eh
Sum of electronic and thermal Energies -1024.099209 Eh
Sum of electronic and thermal Enthalpies -1024.098264 Eh
Sum of electronic and thermal Free Energies -1024.152012 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8099 -7.1225 0.0012 7.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7314 -91.1661 -99.5011 10.1383 0.0039 0.0093

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