GENERAL INFO

Title: 000082645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1403.61331201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.3232 -0.0001 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5899 -104.0463 -109.1449 -0.0006 0.0125 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1403.61331201 Eh
Zero-point correction 0.230100 Eh
Thermal correction to Energy 0.246742 Eh
Thermal correction to Enthalpy 0.247686 Eh
Thermal correction to Gibbs Free Energy 0.182680 Eh
Sum of electronic and zero-point Energies -1403.383212 Eh
Sum of electronic and thermal Energies -1403.366570 Eh
Sum of electronic and thermal Enthalpies -1403.365626 Eh
Sum of electronic and thermal Free Energies -1403.430632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.3232 0.0001 3.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5899 -105.1923 -109.1449 -0.0002 -0.0125 0.0011

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