GENERAL INFO

Title: 000232572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2S2
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: -1369.08857649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0169 -0.0001 1.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1917 -96.2624 -103.5140 -0.0008 4.3211 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1369.08856909 Eh
Zero-point correction 0.209247 Eh
Thermal correction to Energy 0.224783 Eh
Thermal correction to Enthalpy 0.225727 Eh
Thermal correction to Gibbs Free Energy 0.161748 Eh
Sum of electronic and zero-point Energies -1368.879323 Eh
Sum of electronic and thermal Energies -1368.863786 Eh
Sum of electronic and thermal Enthalpies -1368.862842 Eh
Sum of electronic and thermal Free Energies -1368.926821 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -1.0169 0.0000 1.0169

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4785 -96.8305 -103.2273 -0.0001 4.2554 0.0001

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