GENERAL INFO

Title: 000035133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -1116.21681484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5307 4.5978 2.2925 6.2339

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2514 -106.0270 -114.1234 12.9426 14.0965 -7.1114

JOB |

Energies

Energy Value Units
SCF Done: -1116.21681728 Eh
Zero-point correction 0.261805 Eh
Thermal correction to Energy 0.280950 Eh
Thermal correction to Enthalpy 0.281895 Eh
Thermal correction to Gibbs Free Energy 0.211440 Eh
Sum of electronic and zero-point Energies -1115.955012 Eh
Sum of electronic and thermal Energies -1115.935867 Eh
Sum of electronic and thermal Enthalpies -1115.934923 Eh
Sum of electronic and thermal Free Energies -1116.005378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3320 -5.3215 -2.2599 6.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3056 -111.6778 -113.1629 -10.0151 -12.4943 -9.7136

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