GENERAL INFO

Title: 000225314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134726
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: -1140.80967374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1071 -0.2303 2.6761 2.9052

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7717 -75.7914 -81.0577 -1.0582 6.6387 -2.4419

JOB |

Energies

Energy Value Units
SCF Done: -1140.80965076 Eh
Zero-point correction 0.176890 Eh
Thermal correction to Energy 0.189244 Eh
Thermal correction to Enthalpy 0.190188 Eh
Thermal correction to Gibbs Free Energy 0.137063 Eh
Sum of electronic and zero-point Energies -1140.632761 Eh
Sum of electronic and thermal Energies -1140.620407 Eh
Sum of electronic and thermal Enthalpies -1140.619463 Eh
Sum of electronic and thermal Free Energies -1140.672588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2739 2.6024 -0.2156 2.9054

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9131 -77.9516 -75.9003 -7.8588 -1.8729 -2.3887

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