GENERAL INFO

Title: 000129037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 N 2 S 1
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: -784.454389740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9973 -1.2463 -0.9639 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6961 -71.8515 -70.4258 -0.2511 -0.2788 -2.4243

JOB |

Energies

Energy Value Units
SCF Done: -784.454371194 Eh
Zero-point correction 0.245881 Eh
Thermal correction to Energy 0.260102 Eh
Thermal correction to Enthalpy 0.261046 Eh
Thermal correction to Gibbs Free Energy 0.202711 Eh
Sum of electronic and zero-point Energies -784.208490 Eh
Sum of electronic and thermal Energies -784.194269 Eh
Sum of electronic and thermal Enthalpies -784.193325 Eh
Sum of electronic and thermal Free Energies -784.251660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0321 1.1326 1.0291 2.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5707 -71.5217 -70.7083 -0.8402 -0.1855 -2.4596

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