GENERAL INFO

Title: 000207806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -821.367147987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0292 5.5170 -1.4551 5.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1322 -79.6471 -78.2070 0.0503 -0.0368 2.4690

JOB |

Energies

Energy Value Units
SCF Done: -821.367144670 Eh
Zero-point correction 0.234952 Eh
Thermal correction to Energy 0.247417 Eh
Thermal correction to Enthalpy 0.248361 Eh
Thermal correction to Gibbs Free Energy 0.195305 Eh
Sum of electronic and zero-point Energies -821.132192 Eh
Sum of electronic and thermal Energies -821.119727 Eh
Sum of electronic and thermal Enthalpies -821.118783 Eh
Sum of electronic and thermal Free Energies -821.171840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 5.5781 1.1997 5.7056

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1312 -77.9646 -77.9616 0.0000 -0.0003 -2.1371

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