GENERAL INFO

Title: 000246477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N4S2
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: -1555.83728577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9083 5.3108 2.0097 7.5057

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2072 -131.2317 -125.7775 -18.5163 -0.9325 -4.4799

JOB |

Energies

Energy Value Units
SCF Done: -1555.83726431 Eh
Zero-point correction 0.255001 Eh
Thermal correction to Energy 0.274240 Eh
Thermal correction to Enthalpy 0.275184 Eh
Thermal correction to Gibbs Free Energy 0.203679 Eh
Sum of electronic and zero-point Energies -1555.582263 Eh
Sum of electronic and thermal Energies -1555.563024 Eh
Sum of electronic and thermal Enthalpies -1555.562080 Eh
Sum of electronic and thermal Free Energies -1555.633585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8841 5.4416 -1.6947 7.5058

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3504 -134.2027 -125.4509 18.1435 0.1003 2.5370

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