GENERAL INFO

Title: 000144846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1139.63788833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 8.6551 -0.0010 8.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7637 -80.4116 -75.3880 -0.0039 -3.6248 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -1139.63789418 Eh
Zero-point correction 0.157459 Eh
Thermal correction to Energy 0.168441 Eh
Thermal correction to Enthalpy 0.169385 Eh
Thermal correction to Gibbs Free Energy 0.119726 Eh
Sum of electronic and zero-point Energies -1139.480435 Eh
Sum of electronic and thermal Energies -1139.469454 Eh
Sum of electronic and thermal Enthalpies -1139.468509 Eh
Sum of electronic and thermal Free Energies -1139.518168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0063 8.6551 0.0024 8.6551

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9198 -75.2169 -75.2317 -0.0037 -3.7617 0.0008

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