GENERAL INFO

Title: 000202854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 6 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: -1534.02125613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5148 -5.2289 -0.2793 7.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.0197 -162.0709 -151.7422 19.4069 -8.2167 1.5015

JOB |

Energies

Energy Value Units
SCF Done: -1534.02127990 Eh
Zero-point correction 0.333711 Eh
Thermal correction to Energy 0.358300 Eh
Thermal correction to Enthalpy 0.359245 Eh
Thermal correction to Gibbs Free Energy 0.276308 Eh
Sum of electronic and zero-point Energies -1533.687569 Eh
Sum of electronic and thermal Energies -1533.662980 Eh
Sum of electronic and thermal Enthalpies -1533.662035 Eh
Sum of electronic and thermal Free Energies -1533.744971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3344 -5.4171 0.1852 7.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1090 -163.3629 -151.6775 19.2959 -8.7243 2.1377

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