GENERAL INFO

Title: 000099974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 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: -1631.21251830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6559 -0.3010 0.5680 0.9184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4490 -120.4189 -130.6653 -8.0132 7.1860 -0.4700

JOB |

Energies

Energy Value Units
SCF Done: -1631.21249507 Eh
Zero-point correction 0.272375 Eh
Thermal correction to Energy 0.293989 Eh
Thermal correction to Enthalpy 0.294934 Eh
Thermal correction to Gibbs Free Energy 0.218645 Eh
Sum of electronic and zero-point Energies -1630.940120 Eh
Sum of electronic and thermal Energies -1630.918506 Eh
Sum of electronic and thermal Enthalpies -1630.917562 Eh
Sum of electronic and thermal Free Energies -1630.993850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6857 -0.2361 0.5623 0.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1076 -122.7451 -130.6823 -11.7173 6.9837 0.5771

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