GENERAL INFO

Title: 000159491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 6 O 1 S 1
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: -1305.47291134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3159 1.8739 -0.4634 3.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2692 -149.2231 -131.6496 0.4009 4.2308 8.5079

JOB |

Energies

Energy Value Units
SCF Done: -1305.47287236 Eh
Zero-point correction 0.288305 Eh
Thermal correction to Energy 0.305545 Eh
Thermal correction to Enthalpy 0.306490 Eh
Thermal correction to Gibbs Free Energy 0.241494 Eh
Sum of electronic and zero-point Energies -1305.184568 Eh
Sum of electronic and thermal Energies -1305.167327 Eh
Sum of electronic and thermal Enthalpies -1305.166383 Eh
Sum of electronic and thermal Free Energies -1305.231378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3190 -1.9056 -0.2688 3.8366

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3185 -152.9767 -128.1876 1.8477 -4.0534 0.1445

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