GENERAL INFO

Title: 000213683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124406
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N2S2
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: -1218.09652401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0523 -0.8667 0.1801 4.1479

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3517 -86.8495 -87.8449 -5.4041 0.9646 0.9365

JOB |

Energies

Energy Value Units
SCF Done: -1218.09657889 Eh
Zero-point correction 0.210121 Eh
Thermal correction to Energy 0.223328 Eh
Thermal correction to Enthalpy 0.224272 Eh
Thermal correction to Gibbs Free Energy 0.168908 Eh
Sum of electronic and zero-point Energies -1217.886458 Eh
Sum of electronic and thermal Energies -1217.873251 Eh
Sum of electronic and thermal Enthalpies -1217.872307 Eh
Sum of electronic and thermal Free Energies -1217.927671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0529 0.8425 0.2675 4.1481

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7128 -86.7360 -88.0403 -5.0198 -1.3206 -0.7101

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