GENERAL INFO

Title: 000100467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1667.93515730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3384 -5.1946 -2.6625 10.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8938 -136.2698 -140.2218 -24.6983 -6.7731 -1.9079

JOB |

Energies

Energy Value Units
SCF Done: -1667.93513968 Eh
Zero-point correction 0.257737 Eh
Thermal correction to Energy 0.277295 Eh
Thermal correction to Enthalpy 0.278239 Eh
Thermal correction to Gibbs Free Energy 0.206450 Eh
Sum of electronic and zero-point Energies -1667.677403 Eh
Sum of electronic and thermal Energies -1667.657845 Eh
Sum of electronic and thermal Enthalpies -1667.656901 Eh
Sum of electronic and thermal Free Energies -1667.728690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4796 5.6208 0.3075 10.1780

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3508 -137.3634 -138.7865 25.7547 -1.2286 -0.6954

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