GENERAL INFO

Title: 000030754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20639
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: -1116.21255449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7478 -2.3735 2.4535 3.8351

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0326 -84.8203 -113.0853 -3.0699 9.1288 4.5526

JOB |

Energies

Energy Value Units
SCF Done: -1116.21255425 Eh
Zero-point correction 0.261011 Eh
Thermal correction to Energy 0.279448 Eh
Thermal correction to Enthalpy 0.280392 Eh
Thermal correction to Gibbs Free Energy 0.213912 Eh
Sum of electronic and zero-point Energies -1115.951544 Eh
Sum of electronic and thermal Energies -1115.933106 Eh
Sum of electronic and thermal Enthalpies -1115.932162 Eh
Sum of electronic and thermal Free Energies -1115.998642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4032 -2.6296 2.4132 3.8350

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8204 -84.1655 -114.3435 3.4074 10.6312 1.2319

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