GENERAL INFO

Title: 000147062
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -1187.76497118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.7558 -4.2302 -3.0841 11.9621

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4016 -89.4999 -109.2558 12.6567 12.2897 2.2186

JOB |

Energies

Energy Value Units
SCF Done: -1187.76493645 Eh
Zero-point correction 0.202645 Eh
Thermal correction to Energy 0.219075 Eh
Thermal correction to Enthalpy 0.220019 Eh
Thermal correction to Gibbs Free Energy 0.156566 Eh
Sum of electronic and zero-point Energies -1187.562292 Eh
Sum of electronic and thermal Energies -1187.545861 Eh
Sum of electronic and thermal Enthalpies -1187.544917 Eh
Sum of electronic and thermal Free Energies -1187.608371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4980 -2.5407 -2.1023 11.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1080 -87.3336 -108.4887 6.4156 11.1882 3.1250

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