GENERAL INFO

Title: 000066829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1101.57207825 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0474 1.6070 -0.6572 4.4041

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4745 -70.2682 -70.6317 -5.6433 -1.5761 -0.8428

JOB |

Energies

Energy Value Units
SCF Done: -1101.57207434 Eh
Zero-point correction 0.150664 Eh
Thermal correction to Energy 0.160159 Eh
Thermal correction to Enthalpy 0.161103 Eh
Thermal correction to Gibbs Free Energy 0.115073 Eh
Sum of electronic and zero-point Energies -1101.421410 Eh
Sum of electronic and thermal Energies -1101.411915 Eh
Sum of electronic and thermal Enthalpies -1101.410971 Eh
Sum of electronic and thermal Free Energies -1101.457002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0468 -1.6818 -0.4334 4.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8937 -69.9532 -70.8417 -4.5256 2.7058 0.5442

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