GENERAL INFO

Title: 000064124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 4 O 2 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: -1155.98473884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9375 -0.4978 0.0562 4.9628

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7859 -108.8155 -107.3472 -5.2570 0.0541 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -1155.98472541 Eh
Zero-point correction 0.239922 Eh
Thermal correction to Energy 0.258169 Eh
Thermal correction to Enthalpy 0.259114 Eh
Thermal correction to Gibbs Free Energy 0.192436 Eh
Sum of electronic and zero-point Energies -1155.744803 Eh
Sum of electronic and thermal Energies -1155.726556 Eh
Sum of electronic and thermal Enthalpies -1155.725612 Eh
Sum of electronic and thermal Free Energies -1155.792290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9292 -0.5778 0.0160 4.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7012 -108.6021 -107.3473 -5.3710 0.0213 0.0168

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