GENERAL INFO

Title: 000266064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H4N2OS3
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: -1533.06987887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7889 -4.1675 1.7901 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4327 -80.7684 -83.3031 -4.2191 2.6469 2.2413

JOB |

Energies

Energy Value Units
SCF Done: -1533.06981857 Eh
Zero-point correction 0.082956 Eh
Thermal correction to Energy 0.093389 Eh
Thermal correction to Enthalpy 0.094333 Eh
Thermal correction to Gibbs Free Energy 0.045133 Eh
Sum of electronic and zero-point Energies -1532.986863 Eh
Sum of electronic and thermal Energies -1532.976430 Eh
Sum of electronic and thermal Enthalpies -1532.975486 Eh
Sum of electronic and thermal Free Energies -1533.024686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3457 -0.3118 -1.4875 4.6038

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8027 -77.8655 -83.6751 -5.9518 -1.8618 -2.4429

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