GENERAL INFO

Title: 000036602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 N 3 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: -1426.83594862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1825 0.0047 -0.0008 4.1825

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5498 -127.7609 -111.2166 0.0025 -0.0023 -15.7774

JOB |

Energies

Energy Value Units
SCF Done: -1426.83595439 Eh
Zero-point correction 0.272785 Eh
Thermal correction to Energy 0.291454 Eh
Thermal correction to Enthalpy 0.292399 Eh
Thermal correction to Gibbs Free Energy 0.225261 Eh
Sum of electronic and zero-point Energies -1426.563170 Eh
Sum of electronic and thermal Energies -1426.544500 Eh
Sum of electronic and thermal Enthalpies -1426.543556 Eh
Sum of electronic and thermal Free Energies -1426.610694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1828 0.0094 0.0008 4.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8947 -125.4781 -113.5000 0.0282 -0.0188 16.7781

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