GENERAL INFO

Title: 000073378
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44170
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: -1180.07757246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1736 0.0007 -2.3532 3.9509

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8768 -79.4144 -83.2257 5.1256 -0.6350 -0.7675

JOB |

Energies

Energy Value Units
SCF Done: -1180.07748503 Eh
Zero-point correction 0.205533 Eh
Thermal correction to Energy 0.218057 Eh
Thermal correction to Enthalpy 0.219001 Eh
Thermal correction to Gibbs Free Energy 0.166383 Eh
Sum of electronic and zero-point Energies -1179.871952 Eh
Sum of electronic and thermal Energies -1179.859428 Eh
Sum of electronic and thermal Enthalpies -1179.858484 Eh
Sum of electronic and thermal Free Energies -1179.911102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3111 -0.5493 2.0841 3.9508

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5397 -80.8816 -83.2802 -6.2453 -2.6911 0.5293

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