GENERAL INFO

Title: 000294061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18N2S2
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: -1258.58325614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3560 1.3953 2.9022 3.9900

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9503 -93.3047 -98.8611 -6.6571 -13.1889 -0.7694

JOB |

Energies

Energy Value Units
SCF Done: -1258.58328944 Eh
Zero-point correction 0.262970 Eh
Thermal correction to Energy 0.278050 Eh
Thermal correction to Enthalpy 0.278994 Eh
Thermal correction to Gibbs Free Energy 0.218193 Eh
Sum of electronic and zero-point Energies -1258.320319 Eh
Sum of electronic and thermal Energies -1258.305239 Eh
Sum of electronic and thermal Enthalpies -1258.304295 Eh
Sum of electronic and thermal Free Energies -1258.365097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2151 3.3187 0.0250 3.9901

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1278 -97.1410 -93.8196 -12.8125 -0.0279 0.0939

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