GENERAL INFO

Title: 000207095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -1180.06965592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2087 1.2849 -0.1638 4.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4687 -82.4925 -83.8031 6.7609 0.3391 -1.2320

JOB |

Energies

Energy Value Units
SCF Done: -1180.06965510 Eh
Zero-point correction 0.205624 Eh
Thermal correction to Energy 0.217985 Eh
Thermal correction to Enthalpy 0.218929 Eh
Thermal correction to Gibbs Free Energy 0.166043 Eh
Sum of electronic and zero-point Energies -1179.864031 Eh
Sum of electronic and thermal Energies -1179.851670 Eh
Sum of electronic and thermal Enthalpies -1179.850726 Eh
Sum of electronic and thermal Free Energies -1179.903612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2188 1.2621 0.0309 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5909 -82.0791 -84.1861 6.1066 1.5001 -0.6724

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