GENERAL INFO

Title: 000080666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 S 2
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: -1251.39195958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4070 0.3256 -0.5179 3.4615

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6213 -89.6739 -91.9455 13.6640 -3.0184 -3.2242

JOB |

Energies

Energy Value Units
SCF Done: -1251.39194356 Eh
Zero-point correction 0.207874 Eh
Thermal correction to Energy 0.223285 Eh
Thermal correction to Enthalpy 0.224229 Eh
Thermal correction to Gibbs Free Energy 0.161982 Eh
Sum of electronic and zero-point Energies -1251.184070 Eh
Sum of electronic and thermal Energies -1251.168659 Eh
Sum of electronic and thermal Enthalpies -1251.167714 Eh
Sum of electronic and thermal Free Energies -1251.229962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3774 0.4896 -0.5786 3.4614

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5907 -90.6702 -92.2219 12.2425 -2.1301 -2.7857

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