GENERAL INFO

Title: 000216793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4S
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: -1043.66860917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2853 2.4096 1.5486 5.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5610 -95.6014 -104.3075 4.1844 7.9927 2.8935

JOB |

Energies

Energy Value Units
SCF Done: -1043.66863727 Eh
Zero-point correction 0.240274 Eh
Thermal correction to Energy 0.254128 Eh
Thermal correction to Enthalpy 0.255072 Eh
Thermal correction to Gibbs Free Energy 0.198935 Eh
Sum of electronic and zero-point Energies -1043.428363 Eh
Sum of electronic and thermal Energies -1043.414510 Eh
Sum of electronic and thermal Enthalpies -1043.413566 Eh
Sum of electronic and thermal Free Energies -1043.469702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0208 -3.2066 0.3416 5.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0592 -96.9092 -104.4127 7.9694 -5.1691 0.6173

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