GENERAL INFO

Title: 000248037
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2S2
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: -1140.69722986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -2.4060 0.0027 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2812 -76.0895 -77.1081 -0.0006 -2.6809 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -1140.69722902 Eh
Zero-point correction 0.172327 Eh
Thermal correction to Energy 0.184735 Eh
Thermal correction to Enthalpy 0.185679 Eh
Thermal correction to Gibbs Free Energy 0.131681 Eh
Sum of electronic and zero-point Energies -1140.524902 Eh
Sum of electronic and thermal Energies -1140.512494 Eh
Sum of electronic and thermal Enthalpies -1140.511550 Eh
Sum of electronic and thermal Free Energies -1140.565548 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 2.4060 0.0020 2.4060

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3047 -75.0553 -77.0846 0.0034 2.7533 -0.0022

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