GENERAL INFO

Title: 000161543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 N 2 S 2
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: -1180.06278675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0998 -2.6096 -0.1786 4.0560

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1975 -84.0047 -82.1703 5.5155 -0.1461 0.3226

JOB |

Energies

Energy Value Units
SCF Done: -1180.06280941 Eh
Zero-point correction 0.206058 Eh
Thermal correction to Energy 0.218132 Eh
Thermal correction to Enthalpy 0.219076 Eh
Thermal correction to Gibbs Free Energy 0.167383 Eh
Sum of electronic and zero-point Energies -1179.856752 Eh
Sum of electronic and thermal Energies -1179.844677 Eh
Sum of electronic and thermal Enthalpies -1179.843733 Eh
Sum of electronic and thermal Free Energies -1179.895426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1905 2.5035 -0.0207 4.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8534 -83.2228 -82.2041 4.0960 0.3907 -0.0415

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