GENERAL INFO

Title: 000213682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124409
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: -1258.57181962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1496 1.5830 -0.3851 4.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6288 -96.5439 -96.4321 -6.8141 1.3416 -0.9841

JOB |

Energies

Energy Value Units
SCF Done: -1258.57170252 Eh
Zero-point correction 0.260797 Eh
Thermal correction to Energy 0.276005 Eh
Thermal correction to Enthalpy 0.276949 Eh
Thermal correction to Gibbs Free Energy 0.218138 Eh
Sum of electronic and zero-point Energies -1258.310906 Eh
Sum of electronic and thermal Energies -1258.295698 Eh
Sum of electronic and thermal Enthalpies -1258.294753 Eh
Sum of electronic and thermal Free Energies -1258.353565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1671 1.5696 0.2070 4.4577

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0542 -95.9843 -96.8268 6.1599 0.2910 0.6594

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