GENERAL INFO

Title: 000067530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 1 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: -1556.08686702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2377 0.8948 7.3293 7.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3058 -133.0569 -127.1622 -9.9793 -4.6284 -6.2647

JOB |

Energies

Energy Value Units
SCF Done: -1556.08698027 Eh
Zero-point correction 0.270905 Eh
Thermal correction to Energy 0.291297 Eh
Thermal correction to Enthalpy 0.292241 Eh
Thermal correction to Gibbs Free Energy 0.219065 Eh
Sum of electronic and zero-point Energies -1555.816076 Eh
Sum of electronic and thermal Energies -1555.795683 Eh
Sum of electronic and thermal Enthalpies -1555.794739 Eh
Sum of electronic and thermal Free Energies -1555.867915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5193 -2.1842 6.9977 7.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1405 -133.6371 -124.0236 -9.8739 0.4962 2.6823

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