GENERAL INFO

Title: 000231304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140192
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O2S
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: -1271.13947586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4295 -6.7570 -4.6715 8.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0510 -116.5043 -115.1817 29.4647 12.0979 5.6547

JOB |

Energies

Energy Value Units
SCF Done: -1271.13948072 Eh
Zero-point correction 0.277066 Eh
Thermal correction to Energy 0.297353 Eh
Thermal correction to Enthalpy 0.298297 Eh
Thermal correction to Gibbs Free Energy 0.225394 Eh
Sum of electronic and zero-point Energies -1270.862415 Eh
Sum of electronic and thermal Energies -1270.842128 Eh
Sum of electronic and thermal Enthalpies -1270.841184 Eh
Sum of electronic and thermal Free Energies -1270.914087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0527 -8.1889 -1.1650 8.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7675 -128.2638 -122.1652 -21.8358 -9.7001 -6.6215

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