GENERAL INFO

Title: 000274151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2S2
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: -1214.56510617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2051 0.9223 0.0780 3.3360

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9091 -80.1533 -90.5481 -7.3176 0.9695 -0.5866

JOB |

Energies

Energy Value Units
SCF Done: -1214.56511853 Eh
Zero-point correction 0.144534 Eh
Thermal correction to Energy 0.156407 Eh
Thermal correction to Enthalpy 0.157351 Eh
Thermal correction to Gibbs Free Energy 0.106192 Eh
Sum of electronic and zero-point Energies -1214.420585 Eh
Sum of electronic and thermal Energies -1214.408711 Eh
Sum of electronic and thermal Enthalpies -1214.407767 Eh
Sum of electronic and thermal Free Energies -1214.458927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2275 0.8439 0.0259 3.3361

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5362 -79.4183 -90.5888 6.8366 -0.0767 -0.0057

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