GENERAL INFO

Title: 000151495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 2 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: -1139.62027327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9725 -1.4293 1.1362 4.3720

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2121 -70.5217 -76.3805 -15.8349 -11.6110 0.1178

JOB |

Energies

Energy Value Units
SCF Done: -1139.62028365 Eh
Zero-point correction 0.153407 Eh
Thermal correction to Energy 0.166035 Eh
Thermal correction to Enthalpy 0.166979 Eh
Thermal correction to Gibbs Free Energy 0.112691 Eh
Sum of electronic and zero-point Energies -1139.466876 Eh
Sum of electronic and thermal Energies -1139.454249 Eh
Sum of electronic and thermal Enthalpies -1139.453304 Eh
Sum of electronic and thermal Free Energies -1139.507593 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1954 -0.3274 1.1848 4.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8140 -78.4607 -76.3856 -18.5977 -9.9749 -1.8480

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